1 – Page 19 – BDMAEE

1,8-dihydroxy-4,5-dinitro-9,10-anthraquinone 1,8-dihydroxy-4,5-dinitro-9,10-anthraquinone

Published by BDMAEE on 2024-01-18 | Permalink

structural formula

business number	01s9
molecular formula	c14h6n2o8
molecular weight	330.21
label	none yet

numbering system

cas number:81-55-0

mdl number:mfcd00019149

einecs number:201-360-3

rtecs number:cb6700000

brn number:none

pubchem number:24874279

physical property data

1. character: uncertain

2. density (g/ml,25/4℃): unsure

3. relative vapor density (g/ml,air=1 ): unsure

4. melting point (ºc):≥ 294℃

5. boiling point (ºc,normal pressure): uncertain

6. boiling point (ºc,5.2kpa): unsure

7. refractive index: uncertain

8. flash point (ºc): unsure

9. specific optical rotation (º): unsure

10. autoignition point or ignition temperature (ºc): unsure

11. vapor pressure (kpa,25ºc): unsure

12. saturated vapor pressure (kpa,60ºc): unsure): unsure

18. lower explosion limit (%,v/v): unsure

19. solubility: uncertain

toxicological data

1, acute toxicity

mouse intravenousld50:180 mg/kg;

2, teratogenicity

salmonella: 10ug/plate

ecological data

none yet

molecular structure data

1. molar refractive index: 75.52

2. molar volume (m³/mol）：179.6

3. isotonic specific volume (90.2k):579.4

4. surface tension (dyne/cm):108.2

5. polarizability（10^-24cm³):29.93

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.4

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 8

4. number of rotatable chemical bonds: 0

5. number of tautomers: 9

6. topological molecule polar surface area 166

7. number of heavy atoms: 24

8. surface charge: 0

9. complexity: 549

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

this product should be sealed and stored in a dry and dark place.

synthesis method

none yet

purpose

used for synthetic dyes.

lang=en-us style=”font-size: 9pt; font-family: arial; mso-fareast-font-family: arial”>2. molar volume ( m³/mol):179.6

3. isotonic specific volume (90.2k):579.4

4. surface tension (dyne/cm):108.2

5. polarizability（10^-24cm³):29.93

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.4

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 8

4. number of rotatable chemical bonds: 0

5. number of tautomers: 9

6. topological molecule polar surface area 166

7. number of heavy atoms: 24

8. surface charge: 0

9. complexity: 549

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

this product should be sealed and stored in a dry and dark place.

synthesis method

none yet

purpose

used for synthetic dyes.

>

synthesis method

none yet

purpose

used for synthetic dyes.

1,4-diamino-2,3-dichloroanthraquinone 1,4-diamino-2,3-dichloroanthraquinone

Published by BDMAEE on 2024-01-18 | Permalink

structural formula

business number	01s5
molecular formula	c14h8cl2n2o2
molecular weight	307.13
label	disperse violet 28, disperse violet 28

numbering system

cas number:81-42-5

mdl number:mfcd00035693

einecs number:201-348-8

rtecs number:none

brn number:none

pubchem id:none

physical property data

1. physical property data

1. character:purple brown powder

2. density (g/ml,25/4℃)：1.637

3. relative vapor density (g/ml,air=1): unsure

4. melting point (ºc):282

5. boiling point (ºc,normal pressure): uncertain

6. boiling point (ºc,5.2kpa): unsure

7. refractive index: uncertain

8. flash point (ºc): unsure

9. specific optical rotation (º): unsure

10. autoignition point or ignition temperature (ºc): unsure

11. vapor pressure (kpa,25ºc): unsure

12. 3. isotonic ratio (90.2k):565.0

4. surface tension (dyne/cm):82.4

5. polarizability（10^-24cm³):30.49

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3.9

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 0

5. number of tautomers: 6

6. topological molecule polar surface area 86.2

7. number of heavy atoms: 20

8. surface charge: 0

9. complexity: 405

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

this product should be sealed and stored in a dry and dark place.

synthesis method

with 1,4-diaminoanthraquinone is used as raw material, using sulfur chloride in nitrobenzene solvent acid chloride gives the product. the finished product is obtained after dilution.

purpose

dispersed violet rl can be used for polyester, diacetate fiber, triacetate fiber, nylon, etc. dyeing and printing of fabrics. it has good level dyeing properties but poor deep dyeing properties. it is mainly used for light colors. dye polyester a bright reddish purple. mainly used for high temperature and high pressure dyeing of polyester knitted fabrics or for adjusting shade.

icrosoft-com:office:office” />

purpose

dispersed violet rl can be used for polyester, diacetate fiber, triacetate fiber, nylon, etc. dyeing and printing of fabrics. it has good level dyeing properties but poor deep dyeing properties. it is mainly used for light colors. dye polyester a bright reddish purple. mainly used for high temperature and high pressure dyeing of polyester knitted fabrics or for adjusting shade.

1,4-diamino-2,3-dicyananthraquinone 1,4-diamino-2,3-dicyananthraquinone

Published by BDMAEE on 2024-01-18 | Permalink

structural formula

business number	01s4
molecular formula	c16h8n4o2
molecular weight	288.26
label	none yet

numbering system

cas number:81-41-4

mdl number:mfcd00053082

einecs number:201-347-2

rtecs number:none

brn number:none

pubchem id:none

physical property data

1. physical property data

1. character: uncertain.

2. density (g/ml,25/4℃): unsure

3. relative vapor density (g/ml,air=1): unsure

4. melting point (ºc): unsure

5. boiling point (ºc,normal pressure): uncertain

6. boiling point (ºc,5.2kpa): unsure

7. refractive index: uncertain

8. flash point (ºc): unsure

9. specific optical rotation (º): unsure

10. autoignition point or ignition temperature (ºc): unsure

11. vapor pressure (kpa,25ºc): unsure

12. le=”font-size: 9pt; font-family: arial; mso-font-kerning: 0pt; mso-fareast-font-family: arial”>17. explosion upper limit (%,v/v): unsure

18. lower explosion limit (%,v/v): unsure

19. solubility: uncertain.

toxicological data

none yet

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 75.26

2. molar volume (m³/mol）：183.1

3. isotonic specific volume (90.2k):586.0

4. surface tension (dyne/cm):104.8

5. polarizability（10^-24cm³):29.83

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 6

4. number of rotatable chemical bonds: 0

5. number of tautomers: 8

6. topological molecule polar surface area 134

7. number of heavy atoms: 22

8. surface charge: 0

9. complexity: 558

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

none yet

synthesis method

none yet

purpose

none yet

alt: auto; mso-margin-bottom-alt: auto; mso-list: l0 level2 lfo1; tab-stops: list 36.0pt” align=left>3. isotonic specific volume (90.2k): 586.0

4. surface tension (dyne/cm):104.8

5. polarizability（10^-24cm³):29.83

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 6

4. number of rotatable chemical bonds: 0

5. number of tautomers: 8

6. topological molecule polar surface area 134

7. number of heavy atoms: 22

8. surface charge: 0

9. complexity: 558

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

none yet

synthesis method

none yet

purpose

none yet

1,2-ethanedisulfonic acid 1,2-ethanedisulfonic acid

Published by BDMAEE on 2024-01-17 | Permalink

structural formula

business number	030g
molecular formula	c2h6o6s2
molecular weight	190.2
label	ethane disulfonic acid, 1,2-ethanedisulfonic acid hydrate, 1,2-ethanedisulfonic acid dihydrate, aliphatic compounds

numbering system

cas number:110-04-3

mdl number:mfcd00069901

einecs number:203-732-0

rtecs number:none

brn number:none

pubchem id:none

physical property data

1. properties: needle-like crystals

2. solubility: soluble in ethanol and ether.

toxicological data

none yet

ecological data

none yet

molecular structure data

1. molar refractive index: 32.00

2. molar volume (cm³/mol): 198.6

3. isotonic specific volume (90.2k ): 311.5

4. surface tension (dyne/cm): 99.5

5. polarizability (10^-24cm³): 12.68

compute chemical data

1. hydrophobic parameter calculation reference value (xlogp): -2.2

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 6

p>

4. number of rotatable chemical bonds: 1

5. number of tautomers:

6. topological molecular polar surface area (tpsa): 114

p>

7. number of heavy atoms: 10

8. surface charge: -2

9. complexity: 212

10. isotopic atoms quantity: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the chemical bond structure number of stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

it is corrosive and irritating. skin contact may cause allergic reactions. operators should wear protective equipment.

storage method

synthesis method

1,2-dichloroethane undergoes a displacement reaction with sodium sulfite to produce ethane disulfonic acid disodium salt. dissolve the sodium salt in water, pass it through an exchange column equipped with 001×7 type strongly acidic styrene-based cation exchange resin (732#) at a speed of 2.5~3kg/h, and collect the exchange liquid in sections, with ph=3~1 part containing more than 90% ethane disulfonic acid, it is concentrated under reduced pressure to remove water and becomes syrupy. dry at 100℃ to get the finished product.

purpose

pharmaceutical intermediates. used in the production of non-narcotic cough medicine cemifene.

1,5-naphthylene disulfonic acid 1,5-naphthylene disulfonic acid

Published by BDMAEE on 2024-01-17 | Permalink

structural formula

business number	01rp
molecular formula	c10h8o6s2
molecular weight	288.3
label	none

numbering system

cas number:81-04-9

mdl number:mfcd00149265

einecs number:216-732-0

rtecs number:none

brn number:none

pubchem id:none

physical property data

1. properties: white flaky crystals (containing 4 molecules of water).

2. density (g/ml, 25/4℃): uncertain

3. relative vapor density (g/ml, air=1): uncertain

4. melting point (ºc): 240-245 (anhydrous, decomposition)

5. boiling point (ºc, normal pressure): uncertain

6. boiling point (ºc, 5.2kpa): uncertain

7. refractive index: uncertain

8. flash point (ºc): uncertain

9. ratio optical rotation (º): uncertain

10. autoignition point or ignition temperature (ºc): uncertain

11. vapor pressure (kpa, 25ºc): uncertain

p>

12. saturated vapor pressure (kpa, 60ºc): uncertain

13. heat of combustion (kj/mol): uncertain

14. critical temperature (ºc ): uncertain

15. critical pressure (kpa): uncertain

16. log value of oil-water (octanol/water) partition coefficient: uncertain

17. explosion upper limit (%, v/v): uncertain

18. explosion lower limit (%, v/v): uncertain

19. solubility: soluble soluble in water and ethanol, insoluble in ether.

toxicological data

1. acute toxicity

rat caliber ld50: 30mg/kg;

mouse caliber ld50: 47mg/kg;

rabbit caliber ld50: 30mg/kg;

pig caliber ld50: 47mg/kg;

ecological data

none yet

molecular structure data

1. molar refractive index: 65.00

2. molar volume (cm³/mol): 169.1

3. isotonic specific volume (90.2k ): 500.0

4. surface tension (dyne/cm): 76.4

5. polarizability (10^-24cm³): 25.77

compute chemical data

1. hydrophobic parameter calculation reference value (xlogp): 0.6

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 6

4. number of rotatable chemical bonds: 2

5. topological molecular polar surface area (tpsa): 109

6. number of heavy atoms: 18

7. surface charge: 0

8. complexity: 450

9. number of isotope atoms: 0

10�� determine the number of atomic stereocenters: 0

11. uncertain number of atomic stereocenters: 0

12. determine the number of chemical bond stereocenters: 0

13. number of uncertain chemical bond stereocenters: 0

14. number of covalent bond units: 1

properties and stability

none yet

storage method

this product should be stored in a sealed, cool, dry place away from light.

synthesis method

derived from naphthalene sulfonation. add about 500kg of 20% fuming sulfuric acid into the sulfonation pot, slowly add 210kg of fine naphthalene powder within 1.5 hours while stirring, control the temperature to 25-30°c, and stir for half an hour. raise the temperature to 40°c, keep it warm for 1 hour, and react until all the materials can be dissolved. lower the temperature to below 20°c, add 1700-1720kg of 20% sulfuric acid slowly and then quickly within 10 hours, while the temperature is still controlled at 25-30°c. after addition, stir for 4 hours. put the reactant into 20% sodium chloride, cool and filter. the filter cake is dissolved in hot water, adjusted to neutral with sodium hydroxide solution, filtered, and dried to obtain 1,5-naphthalenedisulfonic acid.

purpose

used as an intermediate for dyes. used in the manufacture of 1,5-dihydroxynaphthalene, amino g acid and other intermediates.

1,3-propanedithiol 1,3-propanedithiol

Published by BDMAEE on 2024-01-17 | Permalink

structural formula

business number	02zu
molecular formula	c3h8s2
molecular weight	108.23
label	1,3-dimercaptopropane, 1,3-propane disulfide paraffin oil, 1,3-propyldithiol, hs(ch2)3sh, 1,3-dimercaptopropane, propane-1,3-dithiol, aliphatic compounds

numbering system

cas number:109-80-8

mdl number:mfcd00004904

einecs number:203-706-9

rtecs number:tz2585500

brn number:1071197

pubchem number:24898586

physical property data

1. characteristics: colorless liquid with a foul odor.

2. density（g/ml,20℃）：1.078

3. relative vapor density (g/ml,air =1): >1

4. melting point (ºc): -79

5. boiling point (ºc,normal pressure): 169

6. boiling point (ºc, kpa): not determined

7. refractive index:1.539 ; mso-bidi-font-family: arial; mso-font-kerning: 0pt”>

8. flashpoint (ºc): 63

9. specific optical rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (mmhg,37.7ºc): 5

12. saturated vapor pressure (kpa, ºc): undetermined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. oil and water (octanol/water) logarithmic value of the partition coefficient: 2.28

17. explosion limit (%,v/v): undetermined

18. lower explosion limit (%,v/v): undetermined

19. solubility:not yet ok

toxicological data

1, acute toxicity: mice oral ldl0: 1070mg/kg; feline veinld50:28mg/kg

ecological data

this substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

molecular structure data

5. molecular property data:

1. molar refractive index:31.74

2. molar volume (m³/mol):106.1

3. isotonic specific volume (90.2k): 255.2

4. surface tension (dyne/cm): 33.4

5. polarizability（10^-24cm³):11.58

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 1.2

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 2

7. number of heavy atoms: 5

8. surface charge: 0

9. complexity: 12.4

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

avoid contact with oxides. after decomposition, carbon monoxide, carbon dioxide, sulfur oxide, and hydrogen sulfide can be produced.

storage method

stored in a cool, ventilated warehouse. keep away from fire and heat sources. the storage temperature should not exceed 30℃. keep container tightly sealed. they should be stored separately from oxidants, alkalis, and alkali metals, and avoid mixed storage. use explosion-proof lighting and ventilation facilities. it is prohibited to use mechanical equipment and tools that are prone to sparks. the storage area should be equipped with emergency release equipment and suitable containment materials.

synthesis method

none yet

purpose

used as daily fragrance.

auto; mso-list: l0 level2 lfo1; tab-stops: list 36.0pt” align=left>3. isotonic specific volume (90.2k): 255.2

4. surface tension (dyne/cm): 33.4

5. polarizability（10^-24cm³):11.58

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 1.2

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 2

7. number of heavy atoms: 5

8. surface charge: 0

9. complexity: 12.4

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

avoid contact with oxides. after decomposition, carbon monoxide, carbon dioxide, sulfur oxide, and hydrogen sulfide can be produced.

storage method

stored in a cool, ventilated warehouse. keep away from fire and heat sources. the storage temperature should not exceed 30℃. keep container tightly sealed. they should be stored separately from oxidants, alkalis, and alkali metals, and avoid mixed storage. use explosion-proof lighting and ventilation facilities. it is prohibited to use mechanical equipment and tools that are prone to sparks. the storage area should be equipped with emergency release equipment and suitable containment materials.

synthesis method

none yet

purpose

used as daily fragrance.

mso-bidi-font-family: tahoma; mso-font-kerning: 1.0pt; mso-ansi-language: en-us; mso-fareast-language: zh-cn; mso-bidi-language: ar-sa”> used as daily fragrance.

1,3-dimethyl-2-imidazolidinone 1,3-dimethyl-2-imidazolidinone

Published by BDMAEE on 2024-01-17 | Permalink

structural formula

business number	01rg
molecular formula	c5h10n2o
molecular weight	114.15
label	1,3-dimethylimidazolinone; n,n′-dimethyl five-membered cyclic urea, 1,3-dimethyl imidazolidinone, n, n’-dimethyl five-membered ring urea, stripper

numbering system

cas number:80-73-9

mdl number:mfcd00003188

einecs number:201-304-8

rtecs number:nj0660000

brn number:108808

pubchem number:24865436

physical property data

1. physical property data

1. properties: colorless, transparent, low-viscosity liquid.

2. density (g/ml, 25/4℃): 1.044

3. relative vapor density (g/ml, air=1): uncertain

4. melting point (ºc): 8.2

5. boiling point (ºc, normal pressure): 225.0

6. boiling point (ºc, 5.2kpa): uncertain

p>

7. refractive index: 1.471-1.473

8. flash point (ºc): 107.0

9. specific rotation (º): uncertain

10. autoignition point or ignition temperature (ºc): uncertain

11. vapor pressure (kpa, 25ºc): uncertain

12. saturated vapor pressure ( kpa, 60ºc): uncertain

13. heat of combustion (kj/mol): uncertain

14. critical temperature (ºc): uncertain

15. critical pressure (kpa): uncertain

16. log value of oil-water (octanol/water) partition coefficient: uncertain

17. explosion upper limit (%, v/ v): uncertain

18. lower explosion limit (%, v/v): uncertain

19. solubility: it is a highly polar aprotic solvent that not only dissolves organic the compound also dissolves many inorganic compounds and has activating properties for various reagents. it is not easily hydrolyzed in aqueous solution, stable in hot alkaline solution or acidic solution, and stable to light and oxygen in the air under normal conditions.

toxicological data

1. acute toxicity: rat caliber ld50: 1190 ul/kg; mouse abdominal cavity ld50: 2840g/kg; rabbit skin ld50: 930 ul/kg.

2. neurotoxicity: rabbit eye test: 100mg/24h.

3. tests on rabbit skin show that it neither causes skin irritation nor allergic reactions.

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 30.51

2. molar volume (cm³/mol): 107.3

3. isotonic specific volume (90.2k): 258.4

4. surface tension (dyne/cm): 33.6

5. polarizability (10^-24cm³): 12.09

compute chemical data

1. reference value for calculation of hydrophobic parameters (xlogp): -0.5

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. topological molecule polar surface area 23.6

7. number of heavy atoms: 8

8. surface charge: 0

9. complexity: 101

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

colorless, transparent, low-viscosity liquid, non-toxic.
it is a highly polar aprotic solvent that not only dissolves organic compounds but also many inorganic compounds, and has activation properties for various reagents. it is not easily hydrolyzed in aqueous solution, stable in hot alkaline solution or acidic solution, and stable to light and oxygen in the air under normal conditions.

storage method

store sealed in a cool, ventilated, dry place.

synthesis method

first, urea and ethylenediamine undergo a ring-closing reaction in an ethylene glycol solution to generate 2-imidazolinone, and then 2-imidazolinone reacts with formaldehyde and formic acid to generate 1,3-dmi.

purpose

this product is an aprotic polar solvent. it has excellent dissolving properties for many inorganic and organic compounds, including various resins. it is used as a reaction solvent for polymer synthesis, pesticides, and medicines. its high dielectric constant and excellent solvating properties can activate the reaction reagents during chemical reactions, speed up the reaction speed, and increase product yield. due to its unique characteristics of strong polarity, high boiling point, high flash point, low melting point, and non-toxicity, it can effectively replace dimethylformamide (dmf) and the carcinogenic hexamethylphosphoryltriamide (hmpa). ). this product is also used as a dissolving agent for insoluble substances (dyes, pigments, polymers), surface cleaning agent, stripping agent, etc.
dmi has low toxicity. experiments on rabbit skin have shown that it neither causes skin irritation nor allergic reactions; it has a high boiling point and flash point. after using it as a solvent, it can be easily distilled, filtered, and extracted. recycling by other methods; compared with other aprotic polar solvents, dmi also has the advantages of being difficult to hydrolyze in aqueous solutions, stable in hot alkaline solutions or acidic solutions, and stable to light and oxygen in the air under normal conditions.

1,3-propanediamine 1,3-propanediamine

Published by BDMAEE on 2024-01-17 | Permalink

structural formula

business number	02zq
molecular formula	c3h10n2
molecular weight	74.12
label	1,3-diaminopropane, propylenediamine, h2nch2ch2ch2nh2, propane-1,3-diamine, 1,3-diaminopropane, purifier, lubricant additives, nitrogen-containing compound solvent

numbering system

cas number:109-76-2

mdl number:mfcd00008228

einecs number:203-702-7

rtecs number:tx6825000

brn number:605277

pubchem number:24859902

physical property data

1. properties: colorless liquid, hygroscopic, with an ammonia smell. ^[1]

2. melting point (℃): -12^[2]

3. boiling point (℃): 139.7^[3]

4. relative density (water = 1): 0.89^[4]

5. relative vapor density (air=1): 2.5^[5]

6. saturated vapor pressure (kpa): <1.07 (20℃)^[6]

7. critical temperature (℃): 333.4^[7]

8. critical pressure (mpa): 5.12^[8] sup>

9. flash point (℃): 48.9^[9]

10. ignition temperature (℃): 350^{[10 ]}

11. explosion upper limit (%): 15.2^[11]

12. explosion lower limit (%): 2.8^[12]

13. solubility: easily soluble in water, soluble in methanol and ether. ^[13]

14. refractive index (20ºc): 1.4555

15. viscosity (mpa·s, 20ºc): 2.0

toxicological data

1. acute toxicity^[14]

ld50: 312mg/kg (rat oral); 0.2ml (178mg)/kg (rabbit transdermal)

2. irritation ^[15]

rabbit transdermal: 50 mg, severe irritation ( open stimulus test).

rabbit eye: 1mg, severe irritation.

ecological data

1. ecotoxicity^[16] lc50: 13mg/l (96h) (fish)

2. biodegradation properties no data available

3. non-biodegradability no data available

molecular structure data

1. molar refractive index: 23.01

2. molar volume (cm³/mol): 85.4

3. isotonic specific volume (90.2k ): 209.5

4. surface tension (dyne/cm): 36.2

5. polarizability (10^-24cm³)：9.12

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 2

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 52

7. number of heavy atoms: 5

8. surface charge: 0

9. complexity: 12.4

10. number of isotope atoms: 0

11. determined number of atomic stereocenters: 0

12. uncertain atoms number of stereocenters: 0

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of stereocenters of chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

1. its chemical properties are polar compounds, which can form hydrogen bonds, alkylation and acylation, and can form corresponding salts with both inorganic and organic acids.

2. stability^[17] stable

3. incompatible substances^[18] acids, acid chlorides, acid anhydrides, strong oxidants, carbon dioxide

4. conditions to avoid contact ^[19] heating

5. polymerization hazard^[20] no polymerization

storage method

storage precautions^[21]stored in a cool, dry and well-ventilated warehouse. keep away from fire and heat sources. the storage temperature should not exceed 35℃. keep container tightly sealed. they should be stored separately from oxidants, acids, and food chemicals, and avoid mixed storage. use explosion-proof lighting and ventilation facilities. it is prohibited to use mechanical equipment and tools that are prone to sparks. the storage area should be equipped with emergency release equipment and suitable containment materials.

synthesis method

mix 1 part of dibromopropane with 8-9 parts of saturated ammonia and ethanol solution at 0°c, and leave it for 3-4 days. evaporate to dryness, add alkali to the residue and then distill. the distillate was neutralized with hydrochloric acid. evaporate to concentrate, cool, and dry the concentrated solution to crystallize the hydrochloride. use alkali to decompose the hydrochloride and distill out 1,3-propanediamine.

purpose

1. used as organic synthesis intermediates and solvents. it is used in the synthesis of medicines and pesticides. it is an auxiliary raw material in the papermaking, textile and leather industries. it is also used in the synthesis of epoxy resin curing agents, synthetic fuel oil and lubricating oil additives.

2. used as organic synthesis intermediates and solvents. ^[22]

1,1,3,3-tetramethylguanidine 1,1,3,3-tetramethylguanidine

Published by BDMAEE on 2024-01-17 | Permalink

structural formula

business number	01rf
molecular formula	c5h13n3
molecular weight	115.18
label	n,n,n,n-tetramethylguanidine, n,n,n’,n’-tetramethylguanidine

numbering system

cas number:80-70-6

mdl number:mfcd000083

einecs number:201-302-7

rtecs number:none

brn number:969608

pubchem number:24854327

physical property data

1. characteristics: colorless and transparent liquid.

2. density (g/ml,25/4℃)：0.915

3. relative vapor density (g/ml,air=1): unsure

4. melting point (ºc): unsure

5. boiling point (ºc,normal pressure): 159-160
6. boiling point (ºc, 1.46kpa): 52～54 ℃
7. refractive index ：1.4690
8. flashpoint (ºc): 60
9. specific optical activity degree (º): not sure

10. autoignition point or ignition temperature (ºc): unsure

11. vapor pressure (kpa,25ºc): unsure

12. saturated vapor pressure (kpa,60ºc): unsure

13. 18. lower explosion limit (%,v/v): unsure

19. solubility: soluble in water and organic solvents.

toxicological data

none yet

ecological data

none yet

molecular structure data

1. molar refractive index: 34.66

2. molar volume (m³/mol）：127.5

3. isotonic specific volume (90.2k):292.7

4. surface tension (dyne/cm):27.7

5. polarizability（10^-24cm³):13.74

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 30.3

7. number of heavy atoms: 8

8. surface charge: 0

9. complexity: 75.7

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

<p class=msonormal style="margin: 0cm 0cm 0pt; text-indent: 11.25pt; text-align: le

synthesis method

none yet

purpose

none yet

pt; text-align: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; tab-stops: list 36.0pt; mso-list: l0 level2 lfo1″ align=left>5. polarizability（10^-24cm³): 13.74

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 30.3

7. number of heavy atoms: 8

8. surface charge: 0

9. complexity: 75.7

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

<p class=msonormal style="margin: 0cm 0cm 0pt; text-indent: 11.25pt; text-align: le

synthesis method

none yet

purpose

none yet

1,3-dibromopropane 1,3-dibromopropane

Published by BDMAEE on 2024-01-16 | Permalink

structural formula

business number	02zd
molecular formula	c3h6br2
molecular weight	201.89
label	trimethylene dibromide, trimethyl bromide, trimethylene bromide, dibromo-1,3 propane, aliphatic compounds, halogenated hydrocarbon solvents

numbering system

cas number:109-64-8

mdl number:mfcd00000255

einecs number:203-690-3

rtecs number:tx8575000

brn number:635662

pubchem number:24847685

physical property data

1. properties: colorless or light yellow liquid, odorless, sweet taste.

2. density (g/ml, 20/4℃): 1.982

3. melting point (ºc): -34.2

4. boiling point (ºc ,167.3): 165

5. boiling point (ºc, 2.67kpa): 59~63

6. boiling point (ºc, 1.33kpa): 55.6

7. refractive index (15ºc): 1.5249

8. flash point (ºc): 54

9. solubility: soluble in ether, acetone and chloroform, insoluble in water.

toxicological data

1. acute toxicity: rat oral ld50: 315mg/kg2. harmful by inhalation and oral administration.

ecological data

this substance is harmful to water bodies and can poison fish.

molecular structure data

1. molar refractive index: 31.41

2. molar volume (cm³/mol): 104.4

3. isotonic specific volume (90.2k ): 255.7

4. surface tension (dyne/cm): 36.0

5. polarizability (10^-24cm³): 12.45

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 0

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 0

7. number of heavy atoms: 5

8. surface charge: 0

9. complexity: 12.4

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

no contact with oxides. easy to absorb moisture, avoid contact with skin.

storage method

store in a cool, ventilated warehouse. keep away from fire and heat sources. the storage temperature should not exceed 30℃. they should be stored separately from oxidants and should not be mixed.��. it should not be stored for a long time to avoid deterioration. use explosion-proof lighting and ventilation facilities. it is prohibited to use mechanical equipment and tools that are prone to sparks. the storage area should be equipped with emergency release equipment and suitable containment materials.

synthesis method

1. obtained from the reaction of propylene glycol and hydrobromic acid. first add concentrated sulfuric acid and 1,3-propanediol to hydrobromic acid, then slowly drop in concentrated sulfuric acid, reflux on a sand bath for 7 hours, then evaporate the crude product, wash the crude product once with water, and use 10% sodium thiosulfate wash the solution 2-3 times, wash twice with 10% sodium carbonate, separate the aqueous layer, and dry with anhydrous calcium chloride. fractionate under normal pressure and collect the 159-168°c fraction to obtain the finished product.

2. preparation method:

in a reaction flask equipped with a stirrer, reflux condenser, and dropping funnel, add 500g (340ml) of 48% hydrobromic acid, cool in an ice-water bath, and slowly add 80ml of concentrated sulfuric acid while stirring. add 91g of newly distilled 1,3-propanediol (2) dropwise (bp210~215℃), and then add 130ml of concentrated sulfuric acid while stirring. after adding, heat to reflux for 3.5 hours. change to a distillation unit for distillation. until there is almost no oil dripping out. the distillate was distilled, and the fraction between 162 and 165°c was collected to obtain 220g of 1,3-dibromopropane with a yield of 91%. ^[1]

purpose

used in organic synthesis. also used in the synthesis of melatonin.