BDMAEE – Page 164

1-Bromo-2-iodotetrafluoroethane

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	04RT
Molecular formula	C2F4BrI
Molecular weight	306.82
label	1-Bromo-2-iodotetrafluoroethane,, 1-Bromo-2-iodotetrafluoroethane, 97%, STAB. WITH COPPER, 1-BROMO-2-IODOTETTRAFLUOROETHANE, 1-Bromo-1,1,2,2-tetrafluoro-2-iodoethane, 1-bromotetrafluoro-2-iodoethane, 1-Bromo-2-iodotetrafluoroethane97%, 1-Bromo-2-iodotetrafluoroethane, 97%, stab. with copper, 1-Iodo-1,1,2,2-tetrafluoro-2-bromoethane

Numbering system

CAS number:421-70-5

MDL number:MFCD00042136

EINECS number:207-008-5

RTECS number:None

BRN number:1688466

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL, 25/4℃): >2.1

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure):78

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.4330

Flash Point (ºC): 78

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

2. 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:32.60

2、 Molar volume（m³/mol)：115.4

3 , Isotonic specific volume (90.2K):266.0

4、 Surface tension（dyne/cm)：28.2

5、 Polarizability(10^-24cm³）：12.92

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Rotatable��Number of chemical bonds: 1

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms :8

8. Surface charge: 0

9. Complexity: 92

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

4-(Trifluoromethyl)salicylic acid

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	048F
Molecular formula	C8H5F3O3
Molecular weight	206.12
label	To trifluoromethylsalicylic acid, 2-Hydroxy-4-trifluoromethylbenzoic acid, 4-Trifluoromethylsalicylic acid, p-Trifluoromethylsalicylic acid, 4-(TRIFLUOROMETHYL)SALICYLIC ACID, 2-HYDROXY-4-(TRIFLUOROMETHYL)BENZOIC ACID, RARECHEM AL BE 1424, 4-(TRIFLUOROMETHYL)-2-HYDROXYBENZOIC ACID, 4-(TRIFLUOROMETHY)SALICYLIC ACID, 4-TrifluoromethylSalicylicAcid>99.0%, 4-Trifluoromethy

Numbering system

CAS number:328-90-5

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

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)��178

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): No��Use

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: 40.04

2. Molar volume (m³/mol）：133.9

3. isotonic specific volume (90.2K):341.6

4. Surface tension (dyne/cm):42.3

5. Polarizability（10^-24cm³):15.87

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: 1

5. Number of tautomers: 4

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 226

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

is an important pharmaceutical and pesticide intermediate

4-pyridinemethanol

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	05YW
Molecular formula	C6H7NO
Molecular weight	109.13
label	Pyridine-4-methanol, ω-Hydroxy-4-picoline, 4-(Hydroxymethyl)pyridine, 4-Pyridinemethanol, 4-Pyridylcarbinol, ω-Hydroxy-4-picoline, pyridines, Pharmaceutical intermediates

Numbering system

CAS number:586-95-8

MDL number:MFCD00006442

EINECS number:209-590-6

RTECS number:UT4691000

BRN number:107850

PubChem number:24849153

Physical property data

1. Physical property data

1． Properties: Melting point57℃,

2. Boiling point141(12mmHg).

Toxicological data

Acute toxicity:

Related to classificationLD/LC50Value:

Oral LD50 422mg/kg(bwd)

Ecological data

3. Ecological data:

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

Molecular structure data

Molecular property data:

1、 Molar refractive index:30.79

2、 Molar volume (m³/mol):96.4

3, Isotonic specific volume (90.2K): 254.9

4、 Surface tension (dyne/cm):48.7

5, Polarizability (10^-24cm³ ):12.20

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 33.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 59.5

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

Stability and reactivity:

Materials to avoid: oxides, acids, bases.

Products to be decomposed: carbon monoxide and carbon dioxide, nitrogen oxides.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None

Purpose

None

2-Chloro-4-methylaniline

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	06GL
Molecular formula	C7H8ClN
Molecular weight	141.60
label	2-Chloro-p-toluidine, 4-amino-3-chlorotoluene, 2-Chloro-p-toluidine, 4-Amino-3-chlorotoluene, ClC6H3(CH3)NH2

Numbering system

CAS number:615-65-6

MDL number:MFCD00007666

EINECS number:210-440-7

RTECS number:XU5110000

BRN number:774514

PubChem number:24847644

Physical property data

Physical property data:
1. Character:Yellow or brown liquid

2. Melting point (℃): 7

3. Boiling point (ºC): 223-225

Toxicological data

None

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:40.20

2, Molar volume (m³/mol):119.9

3, Isotonic specific volume (90.2K ):306.6

4, Surface tension (dyne/ cm): 42.7

5、 Polarizability (10^-24cm³): 15.94

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. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 94.9

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: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Basic properties

Yellow or brown liquid. Soluble in ethanol or benzene, slightly soluble in hot water, insoluble in cold water.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None

Purpose

2. Purpose

Mainly used Used in the manufacture of organic pigments and pesticides; the synthesis of pharmaceuticals and other organic chemicals.

cycloheptatrienone

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	05JT
Molecular formula	C7H6O
Molecular weight	106.12
label	2,4,6-Cycloheptatrien-1-one, Tropone

Numbering system

CAS number:539-80-0

MDL number:MFCD00014331

EINECS number:208-725-6

RTECS number:None

BRN number:1902335

PubChem number:24847009

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4):1.091

3. Relative vapor density (g/cm³,AIR=1): Undetermined

4. Melting point (ºC):-7

5. Boiling point (ºC,Normal pressure):113

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index:1.615

8. Flash Point (ºC):110

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,55.1ºC): 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

None

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: 31.22

2. Molar volume (m³/mol ): 100.5

3. isotonic specific volume (90.2K):248.7

4. Surface Tension (dyne/cm):37.4

5. Polarizability（10^-24cm³):12.37

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.6

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 17.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 155

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

-20°C Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Avoid direct sunlight. Packaging Sealed. They should be stored separately from acids and food chemicals, and mixed storage should be avoided. Suitable materials should be provided in the storage area to contain leaks.

Synthesis method

None

Purpose

None

Methyl 3,4-difluorobenzoate

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	04HF
Molecular formula	C8H6F2O2
Molecular weight	172.13
label	aromatic fluoride

Numbering system

CAS number:369-25-5

MDL number:MFCD00276597

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24881531

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): 23-27

Boiling point (ºC, normal pressure): 88

Boiling point (ºC, 5.2kPa): Not available

Refractive index: No Use

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: 38.01

2. Molar volume (m³/mol）：135.7

3. isotonic specific volume (90.2K):326.3

4. Surface Tension (dyne/cm):33.4

5. Polarizability（10^-24cm³): 15.06

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: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 172

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

Triphenylamine

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	067R
Molecular formula	C18H15N
Molecular weight	245.32
label	N,N-diphenylaniline, (C6H5)3N

Numbering system

CAS number:603-34-9

MDL number:MFCD00003020

EINECS number:210-035-5

RTECS number:YK2680000

BRN number:2050487

PubChem number:24900507

Physical property data

Physical property data;
1. Character: Colorless to light yellow crystal

2. Relative density: 0.7740

3. Refractive index:1.353

4. Melting point (℃):127

5. Boiling point (ºC): 365

6. Toxicity: low toxicity

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1, Molar refractive index:80.09

2、 Molar volume ( m³/mol ):220.5

3, Isotonic specific volume (90.2K ):578.2

4, Surface tension (dyne/ cm): 47.2

5、 Polarizability (10^-24cm³): 31.75

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: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 202

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

1. Basic properties

Colorless to light yellow crystals. It does not react with picric acid and iodide bases. Easily soluble in benzene, soluble in ether, acetone and hot ethanol, slightly soluble in methanol and cold ethanol, insoluble in water. Relative density 0.7740. Melting point 127℃. Boiling point365℃. Refractive index 1.353. Low toxicity, median lethal dose (rat, oral) 3.2g/kg. Irritating.

Storage method

2. Storage

Seal and store in a dark place.

Synthesis method

None

Purpose

3. Purpose

Organic synthesis . Cross-linking agent.

Ethylhydrazine

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	06RF
Molecular formula	C2H8N2
Molecular weight	60.10
label	N-Ethylethylenediamine, acetylhydrazine, C2H5NHNH2

Numbering system

CAS number:624-80-6

MDL number:MFCD03427559

EINECS number:210-864-2

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:.

2. Density (g/mL,25/4℃):

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC):

5. Boiling point (ºC,Normal pressure):

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 water) partition coefficient: Undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility:.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Moore refraction Rate: 18.44

2. Molar Volume (cm³/mol):74.0

3. isotonic ratio (90.2K）：168.7

4. Surface Tension (dyne/cm）：26.9

5. Polarization Rate（10^-24cm³):7.31

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.6

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

p>

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 38

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 8

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

3-Bromopropionic acid ethyl ester

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	05JS
Molecular formula	C5H9O2Br
Molecular weight	181.03
label	β-Ethyl bromopropionate, Ethyl-3-bromopropionate; beta-ethyl bromopropionate; alpha-ethyl bromopropionate, 3-Bromopropanoic acidethylester

Numbering system

CAS number:539-74-2

MDL number:MFCD00000251

EINECS number:208-724-0

RTECS number:None

BRN number:1700933

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/ cm³, 25/4℃): 1.412

3. Relative Vapor density (g/cm³, air=1): Not determined

4. Melting point (ºC): Not determined

5. Boiling point (ºC , normal pressure): 179

6. Refractive index at normal temperature (n²⁰): 1.4516

7. Refractive index: 1.452

8. Flash point (ºF): 175

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 55.1ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16 . The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (% ,V/V): Undetermined

19. Solubility: Miscible with ethanol and ether, insoluble in water

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. Molar refractive index: 34.71

2. Molar volume (cm³/mol): 127.7

3. Isotonic specific volume (90.2K ): 307.9

4. Surface tension (dyne/cm): 33.7

5. Polarizability (10^-24cm³): 13.76

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 72.8

10. Isotope�Number of atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 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

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Obtained from the esterification of β-bromopropionic acid and ethanol:Beta-bromopropionic acid, carbon tetrachloride, 95% ethanol and the catalyst iodo salicylic acid are heated and boiled together, the steamed gas is condensed to separate water, and carbon tetrachloride is returned to the reaction solution until no more water separates. After cooling, the reactant is washed with a dilute solution of sodium carbonate, and then the low boiling matter is fractionated under normal pressure, distilled under reduced pressure, and the 60~65°C (2.0kPa) fraction is collected to obtain ethyl 3-bromopropionate. The yield is about 85%.

Purpose

Used as an intermediate in organic synthesis.

Campesterol

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	0515
Molecular formula	C28H48O
Molecular weight	400.69
label	24α-Methyl-5-cholesten-3β-ol, 24(R)-Ergost-5-en-3β-ol, (3β,24R)-Ergost-5-en-3-ol, alcohol solvent

Numbering system

CAS number:474-62-4

MDL number:MFCD00010475

EINECS number:207-484-4

RTECS number:None

BRN number:3216975

PubChem number:24892762

Physical property data

1. Character: White

2. Density (g/m³, 20/4℃): 0.98

3. Relative vapor density (g/cm³, air=1): Undetermined

4. Melting point (ºC): 157.5

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): Not determined

12. Saturation vapor pressure (kPa, 60ºC): Not determined

13. Heat of combustion (KJ/mol): Not determined Determined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/water ) Log value of distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined Determined

19. Solubility: Undetermined

Toxicological data

None

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: 124.58

2. Molar volume (cm³/mol): 408.1

3. Isotonic specific volume (90.2K ): 1010.9

4. Surface tension (dyne/cm): 37.6

5. Polarizability (10^-24cm³): 49.38

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 8.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 5

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 20.2

p>

7. Number of heavy atoms: 29

8. Surface charge: 0

9. Complexity: 620

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 9

13. Determine the chemical bond configuration Number of centers: 0

14, Number of uncertain chemical bond stereocenters: 0

15, Number of covalent bond units: 1

Properties and stability

1. Use and store according to specifications. It will not decompose and avoid contact with oxides.

2. Found in flue-cured tobacco leaves and burley tobacco leaves.

Storage method

Seal and store at -18°C in a ventilated, dry place to avoid contact with other oxides.

Synthesis method

1. Tobacco: FC, 32; FC, 41, 43; FC, 8.

2. Crystallize from acetone.

Purpose

None