BDMAEE – Page 1450

3-methylhexane

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	0600
molecular formula	c7h16
molecular weight	100.21
label	2-ethylpentane, 2-ethylpentane

numbering system

cas number:589-34-4

mdl number:mfcd00009408

einecs number:209-643-3

rtecs number:none

brn number:1718739

pubchem number:24885173

physical property data

1. physical property data

1. properties: colorless flammable liquid, irritating.

2. density (g/ml, 25/4℃): 0.687

3. refractive index (nd20): 1.3860

4. flash point (℃): (closed cup) -3℃

5. melting point (℃): -119.4

6. boiling point (ºc): 92

7. solubility: miscible with ether, acetone, benzene, and chloroform, soluble in ethanol, and insoluble in water.

8. critical temperature (k): 262.05

9. critical pressure (mpa): 2.81

10. critical density (g·cm^-3): 0.248

11. critical volume (cm³·mol^-1): 404

12. critical compression factor: 0.256

13. eccentricity factor: 0.322

14. solubility parameter (j·cm^-3)^0.5: 15.020

15. van der waals area (cm²·mol^-1): 1.098×10¹⁰

16. van der waals volume (cm³·mol^-1): 78.480

17. gas phase standard combustion heat (enthalpy) (kj·mol^-1): -4849.84

18. gas phase standard claims heat (enthalpy) (kj·mol^-1): -191.38

19. gas phase standard entropy (j·mol^-1·k^-1): 426.1

20. gas phase standard formation free energy (kj·mol^-1): 5.3

21. gas phase standard hot melt (j·mol^-1 sup>·k^-1): 163.59

22. liquid phase standard combustion heat (enthalpy) (kj·mol^-1): -4814.78

23. liquid phase standard claims heat (enthalpy) (kj·mol^-1): -226.44

24. liquid phase standard entropy (j· mol^-1·k^-1): 309.6

25. liquid phase standard free energy of formation (kj·mol^-1)：-4.7

26. liquid phase standard��melt(j·mol^-1·k^-1): 218.8

toxicological data

none yet

ecological data

none yet

molecular structure data

1. molar refractive index: 34.43

2. molar volume (cm³/mol) 144.4

3. isotonic specific volume (90.2k) : 308.0

4. surface tension (dyne/cm): 20.6

5. polarizability (10-24cm3): 13.65

compute chemical data

iv. calculated chemical data:

1. hydrophobic parameter calculation reference value (xlogp): 3.7

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 0

4. number of rotatable chemical bonds: 3

5. topological molecular polar surface area (tpsa): 0

6. number of heavy atoms: 7

7. surface charge: 0

8. complexity: 31

9. number of isotope atoms: 0

10. determine the number of atomic stereocenters: 0

11. uncertain number of atomic stereocenters: 1

12. determine the number of chemical bond stereocenters: 0

13. number of uncertain stereocenters of chemical bonds: 0

14. number of covalent bond units: 1

properties and stability

1. exist in flue-cured tobacco leaves and smoke.

storage method

2. storage

this product should be sealed and stored in a cool place.

synthesis method

tobacco: fc, 40

purpose

3. use

used in organic synthesis. oil solvents. gas chromatography standards.

resource:allhdi.com

4-methoxybenzyl alcohol

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	07f9
molecular formula	c14h14o2
molecular weight	214.26
label	4-methoxydiphenylmethanol, 4-methoxydiphenylmethanol, 4-methoxyphenyl phenyl carbinol, aromatic compounds

numbering system

cas number:720-44-5

mdl number:mfcd00014398

einecs number:211-953-9

rtecs number:none

brn number:3202445

pubchem id:none

physical property data

1. characteristics: white crystalline powder

2. density (g/ml,25/4℃): undetermined

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

4. melting point (ºc):65 -68

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 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

normally hazardous to water. do not discharge material into the surrounding environment without government permission.

molecular structure data

1. molar refractive index: 63.78

2. molar volume（m³/ mol）：191.0

3. isotonic ratio(90.2k)：490.3

4. surface tension(dyne/cm)：43.3

5. dielectric constant:

6. dipole moment（10 ^-24cm³)：

7. polarizability: 25.28

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: 2

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 29.5

7. number of heavy atoms: 16

8. surface charge: 0

9. complexity: 191

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 1

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

stable under normal temperature and pressure, avoiding oxides thermal contact

storage method

seal refrigerated

synthesis method

none yet

purpose

none yet

resource:allhdi.com

2-methyl-4-carbonyl-2-cyclohexene-1-carboxylic acid ethyl ester

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	053a
molecular formula	c10h14o3
molecular weight	182.22
label	4-carbethoxy-3-methyl-2-cyclohexen-1-one, hagemann’s ester

numbering system

cas number:487-51-4

mdl number:mfcd00001582

einecs number:207-657-4

rtecs number:none

brn number:1371741

pubchem number:24892746

physical property data

1. character: undetermined

2. density (g/ m³,25/4℃): 1.078

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

4. melting point (ºc): undetermined

5. boiling point (ºc,normal pressure):268-272

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

7. refractive index:1.488

8. flash point (ºf):230

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/logarithmic value of partition coefficient for water: undetermined

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

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

19. solubility: undetermined

toxicological data

none yet

ecological data

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

molecular structure data

1、 moore’s foldrate: 47.69

2、 molar volume（ m³/mol):168.3

3、 isotonic specific volume（ 90.2k):413.4

4、 surface tension（ 3.0 dyne/cm):36.3

5、 polarizability(0.5 10^-24cm ³):18.90

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 0.7

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 3

4. number of rotatable chemical bonds: 3

5. number of tautomers: 13

6. topological molecule polar surface area 43.4

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 253

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 1

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

save sealed and placed in a ventilated, dry environment

synthesis method

none yet

purpose

none yet

resource:allhdi.com

methyl o-anisate

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	069b
molecular formula	c9h10o3
molecular weight	166.18
label	methyl o-methoxybenzoate, 2-methoxybenzoate methyl ester, methyl-2-methoxybenzyl ester, methyl 2-methoxybenzoate, ch3oc6h4co2ch3

numbering system

cas number:606-45-1

mdl number:mfcd00008423

einecs number:210-118-6

rtecs number:dh3549000

brn number:2207356

pubchem number:24901281

physical property data

physical property data:
1. density (g/ml ,25/4℃): 1.157

2. refractive index (nd20): 1.532-1.534

3. flashpoint (℃):113

4. boiling point (ºc): 246-248

toxicological data

none yet

ecological data

3. ecological data:

1. other harmful effects: this substance may be harmful to the environment and should be harmful to water bodies. give special attention.

molecular structure data

5. molecular property data:

1, molar refractive index:44.70

2, molar volume (m³/mol):151.3

3, isotonic specific volume (90.2k ):368.7

4, surface tension (dyne/ cm):35.2

5、 polarizability (10^-24cm³): 17.72

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: 3

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 35.5

7. number of heavy atoms: 12

8. surface charge: 0

9. complexity: 156

p>

10. number of isotope atoms: 0

11. number of determined atomic stereocenters: 0

12. number of uncertain atomic 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

properties and stability:

no decomposition products may occur under normal temperatures and pressures.

storage method

storage:

seal the secret container and store it in a sealed main container in a cool place dry position.

synthesis method

none yet

purpose

none yet

resource:allhdi.com

perfluoro tripropylamine

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	04ah
molecular formula	c9f21n
molecular weight	521.07
label	fluoride, 1,1,2,2,3,3,3-heptafluoro-n,n-bis(heptafluoropropyl)-1-propylamine, tripropylamine, perfluoro tripropylamine, perfluoroamine, 1,1,2,2,3,3,3-heptafluoro-n,n-bis(heptafluoropropyl)-1-propanamine, perfluorotripropylamine, 1,1,2,2,3,3,3-heptafluoro-n,n-bis(heptafluoropropyl)-1-propanamin, heneicosafluorotripropylamine, heptafluoro-n,n-bis(heptafluoropropyl)-1-propanamine, perfluamine, tri

numbering system

cas number:338-83-0

mdl number:none

einecs number:206-420-2

rtecs number:none

brn number:none

pubchem id:none

physical property data

一 , physical property data

traits ：colorless transparent liquid

density (g/ml,25/4℃): 1.82

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

melting point (ºc): not available

boiling point (ºc, normal pressure): 125-135

boiling point (ºc, 5.2kpa): not available

refraction rate: 1.279

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

solubility:with water and alcohol are not miscible with each other.

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

none yet

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 7.9

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 22

4. number of rotatable chemical bonds: 6

5. number of tautomers: none

6. topological molecule polar surface area 3.2

7. number of heavy atoms: 31

8. surface charge: 0

9. complexity: 555

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 cool place.

synthesis method

purpose

used as anti-corrosion transmission fluid, dielectric insulating fluid, and leak detection fluid for electronic components and devices

resource:allhdi.com

1,3-dichloropropene

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	05lq
molecular formula	c3h4cl2
molecular weight	110
label	drip mixture, drip mixture, drops, 1,3-dichloro-1-propene, 2-chloropropenyl chloride, o-dichloropropylene, 1,3-dichloropropene, trans-1,3-dichloro-1-propene, trans-1,3-dichloropropylene

numbering system

cas number:542-75-6

mdl number:mfcd00000985

einecs number:208-826-5

rtecs number:uc8310000

brn number:1719556

pubchem id:none

physical property data

1. properties: amber liquid with a chloroform-like smell. ^[1]

2. melting point (℃): -84^[2]

3. boiling point (℃): 108^[3]

4. relative density (water = 1): 1.22^[4]

5. relative vapor density (air=1): 3.8^[5]

6. saturated vapor pressure (kpa): 4.5 (25℃)^[6]

7. heat of combustion (kj/mol): -1775.5^[7]

8. octanol/water partition coefficient: 1.82^{[8 ]}

9. flash point (℃): 25 (cc); 35 (oc) ^[9]

10. explosion limit (%): 14.5^[10]

11. lower explosion limit (%): 5.0^[11]

12. solubility: insoluble in water, soluble in most organic solvents such as ethanol, ether, and benzene. ^[12]

toxicological data

1. acute toxicity^[13]

ld50: 470~710mg/kg (rat oral ); 640mg/kg (oral in mice); 775mg/kg (transdermal in rats); 504mg/kg (transdermal in rabbits)

lc50: 500ppm (rat inhalation); 4650mg/m³(mouse inhalation, 2h)

2. irritation no data available

3. subacute and chronic toxicity^[14] rats inhaled 50ppm, 6 hours a day, for 12 weeks, the liver and kidneys were enlarged, but the animals survived.

4. mutagenicity^[15] microbial mutagenicity: salmonella typhimurium 100μg/dish. sister chromatid exchange: hamster ovary 900nmol/l. dna damage: mice were given 150 mg/kg intraperitoneally.

5. carcinogenicity^[16] iarc carcinogenicity comment: g2b, suspected human carcinogen.

ecological data

1. ecotoxicity no data yet

2. biodegradability^[17]

aerobic biodegradation (h): 168~672

anaerobic biodegradation (h): 672~2688

3 .non-biodegradability^[18]

photooxidation half-life in air (h): 4.66~80.3

first-order hydrolysis half-life (h): 271

molecular structure data

1. molar refractive index: 25.70

2. molar volume (cm³/mol): 94.4

3. isotonic specific volume (90.2k ): 215.6

4. surface tension (dyne/cm): 27.1

5. polarizability (10^-24cm³)：10.18

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 1.7

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 0

4. number of rotatable chemical bonds: 1

5. number of tautomers:

6. topological molecular polar surface area (tpsa): 0

7. number of heavy atoms: 5

8. surface charge: 0

9. complexity: 31.9

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 number: 1

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

1. stability^[19] stable

2. incompatible substances^[20] strong oxidants, acids

3. conditions to avoid contact^[21] heating

4. polymerization hazards^[22] polymerization

5. decomposition products^[23] hydrogen chloride, light qi

storage method

storage precautions^[24]stored in a cool, ventilated warehouse. keep away from fire and heat sources. the storage temperature should not exceed 37℃. the packaging must be sealed and must not come into contact with air. they should be stored separately from oxidants and acids, 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

it can be separated from the by-product of propylene chloride produced from high-temperature chlorination of propylene. it can also be obtained by dehydrochlorination of 1,2,3-trichloropropane under the action of alkali.

purpose

1. it can be mixed with dichloropropane as a soil fumigant, and can also be used as a chemical reagent and solvent to treat the soil before crop planting. it can prevent and control root-knot nematodes, short-body nematodes, cyst nematodes and other nematodes in various crops. and underground pests.

2. used in organic synthesis and as an antifungal agent. ^[25]

resource:allhdi.com

2-bromo-4-chlorophenol

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	07an
molecular formula	c6h4brclo
molecular weight	207.45
label	o-bromo-p-chlorophenol, 2-bromo-4-chlorophenol, brc6h3(cl)oh, aromatic compounds

numbering system

cas number:695-96-5

mdl number:mfcd00002319

einecs number:211-785-6

rtecs number:none

brn number:2042871

pubchem number:24891899

physical property data

1. properties: slightly white powder.

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

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

4. melting point (ºc): 31-33

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

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

7. refractive index: undetermined

8. flash point (ºc): >110

9. specific rotation (º): undetermined determined

10. autoignition point or ignition temperature (ºc): not determined

11. vapor pressure (kpa, 25ºc): not determined

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

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

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

19. solubility: undetermined.

toxicological data

none yet

ecological data

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

molecular structure data

1. molar refractive index: 40.71

2. molar volume (cm³/mol): 115.9

3. isotonic specific volume (90.2k ): 308.6

4. surface tension (dyne/cm): 50.1

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 16.14

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: 0

5. tautomers.mass: 3

6. topological molecule polar surface area 20.2

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 99.1

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. no determine the number of atomic stereocenters: 0

13. determine the number of chemical bond stereocenters: 0

14. uncertain number of 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 in a cool, dry place. store away from oxidizing agents.

synthesis method

at room temperature and stirring,will 165g (1.03 mol) bromine was slowly added to a solution of 128.5 g (1.00 mol) p-chlorophenol and 800 ml carbon tetrachloride. leave it overnight and evaporate the solvent. the residue was extracted with aqueous sodium hydroxide solution. after the extract is acidified, an oily substance precipitates. distill under reduced pressure to obtain 2-bromo-4-chlorophenol (62%), with a boiling point of 121~123°c (1.33kpa) and a melting point of 33~34°c.

purpose

organic synthesis, pharmaceutical intermediates.

resource:allhdi.com

p-ditrifluorotoluene

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	04t7
molecular formula	c8h4f6
molecular weight	214.11
label	1,4-bis(trifluoromethyl)benzene, 1,4-bis(trifluoromethyl)benzene, p-bis(trifluoromethyl)benzene, p-ditrifluorotoluene, 1,4-bistrifluorotoluene, 1,4-bis(trifluoromethyl)benzene, ,4-bis-trifluoromethyl-benzene, ,a,a,a’,a’,a’-hexafluoro-p-xylene, 1,4-bis(trifluoromethyl)-benzen, benzene, 1,4-bis(trifluoromethyl)-, benzene,1,4-bis(trifluoromethyl)-, hexafluoro-p-xylene, p-xylene, alpha,alpha,alpha,alpha’,alpha’,alpha’-hexafluoro-, -trifluo

numbering system

cas number:433-19-2

mdl number:mfcd00000402

einecs number:207-086-0

rtecs number:none

brn number:1912445

pubchem number:24857498

physical property data

1. physical property data

characteristics: yellowish needle-like crystals

density (g/ml, 25 /4℃): 1.3808

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

melting point (ºc): 2.8

boiling point (ºc, normal pressure): 117

refractive index at normal temperature (n²⁵): 1.3767

refractive index: 1.378-1.38

flash point (ºc): 21 specific rotation (º): not available

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

vapor pressure (kpa, 25ºc): not available

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

heat of combustion (kj/mol): not available

critical temperature (ºc): not available

critical pressure (kpa): not available

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

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

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

solubility: not available

toxicological data

2. toxicological data:

acute toxicity: not available.

ecological data

3. ecological data:

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

molecular structure data

1. molar refractive index��36.21

2. molar volume (cm³/mol): 156.4

3. isotonic specific volume (90.2k): 321.6

4. surface tension (dyne/cm): 17.8

5. polarizability (10^-24cm³): 14.35

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: 6

4. number of rotatable chemical bonds: 0

5. number of tautomers: none

6. topological molecule polar surface area 0

7. number of heavy atoms: 14

8. surface charge: 0

9. complexity: 161

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

chemical and pharmaceutical intermediates.

resource:allhdi.com

2,5-diiodothiophene

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	06sk
molecular formula	c4h2i2s
molecular weight	335.93
label	2,5-diiodothiophene

numbering system

cas number:625-88-7

mdl number:mfcd00014525

einecs number:210-915-9

rtecs number:none

brn number:109915

pubchem number:24859977

physical property data

1. appearance: black crystal powder.

2. density (g/ml,25/4℃):

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

4. melting point (ºc): 41-42

5. boiling point (ºc,normal pressure): 139-140

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

7. refractive index: undetermined

8. flash point (ºc): 96

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: insoluble in water.

toxicological data

none yet

ecological data

generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

molecular structure data

1. moore refraction rate: 50.45

2. molar volume (cm³/mol):123.0

3. isotonic ratio (90.2k):341.6

4. surface tension (dyne/cm）：59.4

5. polarization rate（10^-24cm³): 20.00

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 3

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 28.2

7. number of heavy atoms: 7

8. surface charge: 0

9. complexity: 58.7

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

keep away from oxides.

storage method

store in an airtight container in a cool, dry place. store away from oxidizing agents. 0-10ºc.

synthesis method

none yet

purpose

none yet

resource:allhdi.com

flavanones

Published by BDMAEE on 2024-03-26 | Permalink

structural formula

business number	0539
molecular formula	c15h12o2
molecular weight	224.25
label	2,3-dihydroxyfluorene, 2,3-dihydroflavone

numbering system

cas number:487-26-3

mdl number:mfcd00006841

einecs number:207-654-8

rtecs number:lk6906500

brn number:183227

pubchem number:24846563

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): 75-78

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. saturation 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 partition coefficient: undetermined

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

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

19. solubility: undetermined

toxicological data

acute toxicity: oral administration to wild birds ld50: 75mg/kg, no details other than lethal dose;

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:64.60

2、 molar volume（m³/mol): 187.9

3、 isotonic specific volume（90.2k）：489.8

4、 surface tension（3.0 dyne/cm span>):46.0

5、 polarizability（0.5 10^-24cm³):25.61

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: 2

4. number of rotatable chemical bonds: 1

5. number of tautomers: 2

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 17

8. surface charge: 0

9. complexity: 281

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 1

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

save sealed and placed in a ventilated, dry environment

synthesis method

none

purpose

none

resource:allhdi.com