5 – BDMAEE

5,5-biphenyl hydantoin

Published by BDMAEE on 2024-05-30 | Permalink

5,5-biphenylhydantoin structural formula

structural formula

business number	018l
molecular formula	c15h12n2o2
molecular weight	252.27
label	phenytoin, 5,5-diphenyl-2,4-imidazolidinedione, phenytoin

numbering system

cas number:57-41-0

mdl number:mfcd00005264

einecs number:200-328-6

rtecs number:mu1050000

brn number:384532

pubchem number:24278370

physical property data

none

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 69.58

2. molar volume (cm³/mol): 200.5

3. isotonic specific volume (90.2k ): 531.3

4. surface tension (dyne/cm): 49.2

5. polarizability (10^-24cm³): 27.58

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: 5

6. topological molecule polar surface area 58.2

7. number of heavy atoms: 19

8. surface charge: 0

9. complexity: 350

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

storage method

this product should be sealed and stored away from light.

synthesis method

none

purpose

organic synthesis. antiepileptic, anticonvulsant drugs.

5,7-dichloro-2-methyl-8-hydroxyquinoline

Published by BDMAEE on 2024-05-17 | Permalink

5,7-dichloro-2-methyl-8-hydroxyquinoline structural formula

structural formula

business number	01h9
molecular formula	c10h7cl2no
molecular weight	228.07
label	chloroquinadol, 5,7-dichloro-2-methyl-8-hydroxyquinoline, 5,7-dichloro-8-hydroxyquinaldine, 5,7-dichloro-2-methyl-8-hydroxyquinoline, 5,7-dichloro-8-quinaldol, 5,7-dichloro-2-methyl-8-quinolinol, hydroxydichloroquinaldine, bcm

numbering system

cas number:72-80-0

mdl number:mfcd00023984

einecs number:200-789-3

rtecs number:vc5600000

brn number:156683

pubchem number:24893930

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):108-112 (dec.)(lit.)

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

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

7. refractive index:not sure

8. flash point (ºc): unsure

9. specific optical rotation (º): unsure

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

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

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

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

14. critical temperature (ºc): unsure

15. critical pressure (kpa): unsure

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

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

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

19. solubility:insoluble in water

toxicological data

acute toxicity: rat oral administration ld50: 660 mg/kg; dog oral administration ld50: 2250 mg/kg;rabbit oral ld50：160 mg/kg;
mutagenic:aspergillus nidulanssex chromosome nondisjunction loss and testing system ：1 gm/l;

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index: 58.68

2. molar volume (m³/mol):155.3

3. isotonic specific volume (90.2k):429.6

4. surface tension (dyne/cm):58.4

5. polarizability（10^-24cm³):23.26

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3.5

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 0

5. number of tautomers: 2

6. topological molecule polar surface area 33.1

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 214

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

storage method

none

synthesis method

none

purpose

none

5,6-dichloro-1-β-d-ribofuranosylbenzimidazole

Published by BDMAEE on 2024-05-13 | Permalink

5,6-dichloro-1-β-d-ribofuranosylbenzimidazole structural formula

structural formula

business number	0163
molecular formula	c12h12cl2n2o4
molecular weight	319.14
label	dichlorobenzimidazole furanoside, 5,6-dichloro-1-β-d-ribofuranosylbenzimidazole, 5,6-dichlorobenzimidazole riboside, drb

numbering system

cas number:53-85-0

mdl number:mfcd00036785

einecs number:none

rtecs number:dd7310000

brn number:39123

pubchem number:24278361

physical property data

none

toxicological data

1, mutagenicity : mutation test system – and not other specifiedtest systems: insects, and not cells otherwise specified –not otherwise specified: 65umol/l;
mutation testing system– and not other specifiedtest systems: human hela cells: 40umol/l

ecological data

none

molecular structure data

1. molar refractive index: 70.35

2. molar volume (m³/mol):172.7

3. isotonic ratio(90.2k)：501.0

4. surface tension(dyne/cm)：70.7

5. polarizability(10-24cm³)：27.89

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp):1.1

2. number of hydrogen bond donors: 3

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 2

5. number of tautomers:

6. topological molecular polar surface area (tpsa):87.7

7. number of heavy atoms: 20

8. surface charge: 0

9. complexity: 364

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 4

12. the number of uncertain atomic stereocenters: 0

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

14. uncertain number of chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none

storage method

none

synthesis method

none

purpose

none

2,3,4,5,6-pentafluorobenzyl alcohol

Published by BDMAEE on 2024-04-08 | Permalink

structural formula

business number	04u0
molecular formula	c7h3f5o
molecular weight	198
label	none yet

numbering system

cas number:440-60-8

mdl number:mfcd00004602

einecs number:207-126-7

rtecs number:dp0695000

brn number:2052669

pubchem number:24851790

physical property data

一 , physical property data

traits ：white solid

density (g/ml,25/4℃): not available

relative vapor density (g/ml, air=1)：not available

melting point (ºc): 37-38

boiling point (ºc, normal pressure): 114-115

boiling point (ºc, 5.2kpa): not available

refraction rate: not available

flash point (ºc): 87

optical rotation (º): not available

spontaneous combustion point or ignition temperature (ºc): not available

steam pressure (kpa, 25ºc): not available

saturated vapor pressure (kpa, 60ºc): not available

burn heat (kj/mol):not available

critical temperature (ºc): not available

critical pressure (kpa): not available

oil and water log value of the (octanol/water) partition coefficient:not available

explosion upper limit (%, v/v): not available

explosion lower limit (%, v/v): not available

dissolve properties: not available

toxicological data

two , toxicological data:

acute toxicity:not available .

ecological data

three , ecological data:

1 ,other harmful effects: this substance may be harmful to the environment, and special treatment should be given to water bodies. notice.

molecular structure data

1、 molar refractive index:32.67

2、 molar volume（m³/mol)：124.2

3、 isotonic specific volume (90.2k):296.4

4、 surface tension（dyne/cm)：32.3

5、 polarizability(10^-24cm³）：12.95

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 1.5

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 6

4. number of rotatable chemical bonds: 1

5. number of tautomers: none

6. topological molecule polar surface area 20.2

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 162

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

the preparation method is 2,3,4,5,6-pentafluorobenzoic acid on a zn electrode in 5% h₂ the product is obtained by fluidized bed electrolysis in so₄ solution.

purpose

intermediates for pharmaceuticals, pesticides, and liquid crystal materials.

resource:allhdi.com

3,4,5,6-tetrabromo-o-cresol

Published by BDMAEE on 2024-04-01 | Permalink

structural formula

business number	05v7
molecular formula	c7h4br4o
molecular weight	423.72
label	2,3,4,5-tetrabromo-6-methyl-pheno, aromatic compounds

numbering system

cas number:576-55-6

mdl number:mfcd00002148

einecs number:209-403-8

rtecs number:gp3135000

brn number:none

pubchem number:24856732

physical property data

1. physical property data

1. melting point (ºc): 209-213

toxicological data

none

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index:63.72

2. molar volume (m³/mol）：168.8

3. isotonic specific volume (90.2k):461.9

4. surface tension (dyne/cm):55.9

5. polarizability（10^-24cm³):25.26

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 4.7

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 0

5. number of tautomers: 3

6. topological molecule polar surface area 20.2

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 166

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

storage method

none

synthesis method

none

purpose

none

resource:allhdi.com

5,5-dimethoxazolidine-2,4-dione

Published by BDMAEE on 2024-03-25 | Permalink

structural formula

business number	07ak
molecular formula	c5h7no3
molecular weight	129.11
label	dimethyldione, dimethadione, sensitizer, heterocyclic compounds

numbering system

cas number:695-53-4

mdl number:mfcd00005379

einecs number:211-781-4

rtecs number:rp9100000

brn number:113541

pubchem number:24894144

physical property data

1. characteristics: crystal.

2. density (g/ml,25/4℃): undetermined

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

4. melting point (ºc): 77-80

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

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

7. refractive index: undetermined

8. flash point (ºc): undetermined

9. specific optical rotation (º): undetermined

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

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

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

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

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. oil and water (octanol/log value of the partition coefficient of water: undetermined

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

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

19. solubility: undetermined .

toxicological data

1, acute toxicity: mouse (peritoneal) ld50: 850 mg/kg
since the ld50 of table salt is 3,000 mg/kg, bpa is the degree of acute toxicity is the same as that of table salt.

ecological data

do not let this product come into contact with groundwater, waterways and sewage systems.

molecular structure data

1. molar refractive index: 28.37

2. molar volume(m³/mol）：107.2

3. isotonic ratio（90.2k）：255.8

4. surface tension（dyne/cm）：32.4

5. dielectric constant:

6. dipole moment（10^-24cm³）：

7. polarizability: 11.24

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 0.1

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 0

5. number of tautomers: 3

6. topological molecule polar surface area 55.4

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 173

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

keep away from oxides.

storage method

store in an airtight container and place store in a cool, dry place. store away from oxidizing agents.

synthesis method

none yet

purpose

has a wide range of uses in industry, mainly used to prepare various resins, coatings, fungicides, plasticizers and drugs. sensitizer. intracellular ofphdetermination. anticonvulsants.

resource:allhdi.com

2,3,4,5,6-pentafluorocinnamic acid

Published by BDMAEE on 2024-03-25 | Permalink

structural formula

business number	07f5
molecular formula	c9h3f5o2
molecular weight	238.11
label	pentafluorocinnamic acid, 2,3,4,5,6-pentafluorocinnamic acid, 3-(pentafluorophenyl)-2-propenoic acid, c6f5ch=chco2h, aromatic compounds

numbering system

cas number:719-60-8

mdl number:mfcd00004371

einecs number:none

rtecs number:none

brn number:none

pubchem number:24857472

physical property data

1. character: solid

2. density (g/ml,25/4℃): undetermined

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

4. melting point (ºc):152 -156

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

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

7. refractive index: undetermined

8. flashpoint (ºc): undetermined

9. specific optical rotation (º): undetermined

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

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

12. saturated vapor pressure (kpa,60ºc）��undetermined

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

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. oil and water (octanol/log value of partition coefficient (water): undetermined

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

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

19. solubility: undetermined

toxicological data

none yet

ecological data

slightly hazardous to water. do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. do not discharge material into the surrounding environment without government permission

molecular structure data

1. molar refractive index: 43.67

2. molar volume（m³/ mol）：146.0

3. isotonic ratio（90.2k)：367.6

4. surface tension(dyne/cm)：40.1

5. dielectric constant:

6. dipole moment（10 ^-24cm³)：

7. polarizability:17.31

compute chemical data

none yet

properties and stability

stable under normal temperature and pressure, avoid contact with oxides

storage method

keep container tightly sealed take it out of the container and store it in a cool, dry place

synthesis method

none yet

purpose

none yet

resource:allhdi.com

5,7-dimethoxycoumarin

Published by BDMAEE on 2024-03-25 | Permalink

structural formula

business number	0537
molecular formula	c11h10o4
molecular weight	206.21
label	5,7-dimethoxycoumarin, 5,7-dimethoxycoumarin, white limonin

numbering system

cas number:487-06-9

mdl number:mfcd00006870

einecs number:207-646-4

rtecs number:gn6530000

brn number:none

pubchem number:24847274

physical property data

1. character: undetermined

2. density (g/ m³,25/4℃): undetermined

3. relative vapor density (g/cm³, air =1): undetermined

4. melting point (ºc):146-149

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

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

7. refractive index: undetermined

8. flash point (ºf): undetermined

9. specific optical rotation (º): undetermined

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

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

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

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

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

16. oil and water (octanol/log value of water) partition coefficient: undetermined

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

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

19. solubility: undetermined

toxicological data

mutagenicity data:sister chromatids exchangetestsystem: human lymphocytes:100 umol/l

ecological data

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

molecular structure data

1、 molar refractive index:53.12

2、 molar volume（m³/mol):165.1

3、 isotonic specific volume（90.2k）：21422.8

4、 surface tension(3.0 dyne/cm) ：43.0

5 , polarizability(0.5 10^-24cm³ ):21.05

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 1.9

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 4

4. number of rotatable chemical bonds: 2

5. number of tautomers: none

6. topological molecule polar surface area 44.8

7. number of heavy atoms: 15

8. surface charge: 0

9. complexity: 274

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

use and store according to specifications, no decomposition will occur, and avoid contact with oxides

storage method

2-8°c

seal and store in a ventilated, dry environment

synthesis method

none

purpose

none yet

resource:allhdi.com

5,5,5-trifluoro-dl-leucine

Published by BDMAEE on 2024-03-08 | Permalink

structural formula

business number	04j5
molecular formula	c6h10f3no2
molecular weight	185.15
label	alicyclic compounds

numbering system

cas number:372-22-5

mdl number:mfcd00039528

einecs number:000-000-0

rtecs number:none

brn number:4664821

pubchem id:none

physical property data

一 , physical property data

traits ：not available

density (g/ml,25/4℃): not available

relative vapor density (g/ml, air=1)：not available

melting point (ºc): 273-275

boiling point (ºc, normal pressure):not available

boiling point (ºc, 5.2kpa): not available

refraction rate: not available

flash point (ºc): not available

optical rotation (º): not available

spontaneous combustion point or ignition temperature (ºc): not available

steam pressure (kpa, 25ºc): not available

saturated vapor pressure (kpa, 60ºc): not available

burn heat (kj/mol):not available

critical temperature (ºc): not available

critical pressure (kpa): not available

oil and water log value of the (octanol/water) partition coefficient:not available

explosion upper limit (%, v/v): not available

explosion lower limit (%, v/v): not available

dissolve properties: not available

toxicological data

two , toxicological data:

acute toxicity:not available .

ecological data

three , ecological data:

1 , other harmful effects: this substance may be harmful to the environment, and special treatment should be given to water bodies. notice.

molecular structure data

1. molar refractive index: 35.32

2. molar volume (m³/mol）：143.0

3. isotonic specific volume (90.2k):340.0

4. surface tension (dyne/cm):31.9

5. polarizability（ 10^-24cm³ ): 14.00

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: 6

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 63.3

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 169

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 2

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

5,8-dihydroxy-1,4-naphthoquinone

Published by BDMAEE on 2024-02-28 | Permalink

structural formula

business number	0519
molecular formula	c10h6o4
molecular weight	190.16
label	naxi, 1,4-dihydroxynaphthoquinone, 5,8-dihydroxy-1,4-naphthalenedione, naphthazarin

numbering system

cas number:475-38-7

mdl number:mfcd00001685

einecs number:207-495-4

rtecs number:ql7970000

brn number:880561

pubchem number:24851613

physical property data

1. character:undetermined

2. density (g/ m³,25/4℃): undetermined

3. relative vapor density (g/cm³,air=1): undetermined

4. melting point (ºc):220-230

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

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

7. refractive index : undetermined

8. flash point (ºc): undetermined

9. specific optical rotation (º): undetermined

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

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

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

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

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

19. solubility: undetermined

toxicological data

mutagenicity data: microbial organismstestsystemic mutation: bacteria–salmonella typhimurium:100ug/tablet

ecological data

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

molecular structure data

1、 molar refractive index:46.66

2、 molar volume（m³/mol)：119.4

3、 isotonic specific volume (90.2k): 360.9

4、 surface tension（dyne/cm)：83.5

5、 polarizability(10^-24cm³）：18.50

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 1.8

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 74.6

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 277

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

use and store according to specifications, will not decompose, and avoid contact with oxides

storage method

save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

synthesis method

none

purpose

none