BDMAEE – Page 100

m-chloroiodobenzene

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	06SP
Molecular formula	C6H4ClI
Molecular weight	238.45
label	3-Chloroiodobenzene, 1-Chloro-3-iodobenzene, 3-Chloroiodobenzene, m-Chloroiodobenzene

Numbering system

CAS number:625-99-0

MDL number:MFCD00001046

EINECS number:210-920-6

RTECS number:None

BRN number:1904539

PubChem number:24854568

Physical property data

1. Characteristics: colorless liquid.

2. Density (g/mL,25/4℃): 1.926

3. Relative vapor density (g/mL,AIR=1): 8.22

4. Melting point (ºC): 54.5

5. Boiling point (ºC,Normal pressure): 230

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: 1.631

8. Flashpoint (ºC): 102

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (kPa,25ºC): 0.1

12. Saturated vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): 448

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: 3.85

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

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

19. Solubility: Insoluble in water.

Toxicological data

None yet

Ecological data

For products that are slightly harmful to water, do not let large amounts of products 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:44.05

2. Molar volume (cm³/mol ):123.4

3. Isotonic specific volume (90.2K):318.7

4. Surface tension (dyne/cm): 44.4

5. Polarizability（ 10^-24cm³):17.46

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 74.9

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

Keep away from oxides.

Storage method

Store in a sealed container and keep in a cool, dry place . Store away from oxidizing agents.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

6-Amino-2-methyl-2-heptanol hydrochloride

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	05LW
Molecular formula	C8H20NOCl
Molecular weight	181.70
label	Heptaminol acid, 6-amino-2-methyl-2-hexanol hydrochloride, 6-Amino-2-methyl-2-heptanohydrochloride, 2-Methyl-6-amino-2-heptanolhydrochloride

Numbering system

CAS number:543-15-7

MDL number:MFCD00013015

EINECS number:208-837-5

RTECS number:MJ3240000

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4℃): Undetermined

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

4. Melting point (ºC):165-167

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

6. Boiling point (ºC,66.70kPa): 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,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 partition coefficient (water): Undetermined

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

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

19. Solubility:Undetermined

Toxicological data

1 , acute toxicity: human oral TDLo: 28ug/kg, heart – pulse rate increased, but did not decreaseB, Pkidney, ureter, bladder–Increased urine output, skin and appendages –sweating;

Mice transperitoneallyLD50: 900mg/kg, no details except lethal dose;

Guinea Pig Sutra Unknown PathLDLo：670mg/kg，No details except lethal dose;

Ecological data

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

Molecular structure data

None yet

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

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 46.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 91.3

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: 2

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, 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

None

Purpose

None

Resource:allhdi.com

2-Carboxy-3,4-dimethoxybenzaldehyde

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	05CB
Molecular formula	C10H10O5
Molecular weight	210.19
label	5,6-Dimethoxy-2-carboxylic acid, opiate acid, 6-Formyl-2,3-dimethoxybenzoic acid

Numbering system

CAS number:519-05-1

MDL number:MFCD00039572

EINECS number:208-261-4

RTECS number:None

BRN number:2696087

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4): Undetermined

3. relative Vapor density (g/cm³,air=1): Undetermined

4. Melting point (ºC):145-148

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

6. Boiling point (ºC,8kPa): 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

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:53.29

2. Molar volume (m³/mol):161.6

3. Isotonic specific volume (90.2K):427.7

4. Surface Tension (dyne/cm):49.0

5. Polarizability（10^-24cm³ ): 21.12

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 72.8

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 240

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bonds.Number of 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

Stored in a cool, dry, 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

None yet

Purpose

None yet

Resource:allhdi.com

Indole-3-carboxaldehyde

Published by BDMAEE on 2024-03-29 | Permalink

Structural formula

Business number	053G
Molecular formula	C9H7NO
Molecular weight	145.16
label	3-Indolecarboxaldehyde, 3-Indolealdehyde, 1H-Indole-3-carboxaldehyde

Numbering system

CAS number:487-89-8

MDL number:MFCD00005622

EINECS number:207-665-8

RTECS number:NL5993600

BRN number:114117

PubChem number:24847903

Physical property data

1. Character: light yellow solid

2. Density (g/ m³,25/4℃): Undetermined

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

4. Melting point (ºC):193-198

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

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash Point (ºC):240

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:1.32

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

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

19. Solubility: slightly soluble in water

Toxicological data

Acute toxicity: mice intraperitoneally LDLo: 600 mg/kg, autonomic nervous system –Smooth muscle relaxant (mechanism undefined, antispasmodic), Behavioral–Anticonvulsant Behavior–Change in body activity ( Specific analysis).

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: 45.28

2. Molar volume (cm³/mol): 113.5

3. Isotonic specific volume (90.2K): 315.7

4. Surface tension (dyne/cm): 59.8

5. Polarizability (10-24cm3): 17.95

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: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 32.9

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 158

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

Save sealed and placed in a ventilated, dry environment

Synthesis method

None yet

Purpose

Used to prepare indole derivatives

Resource:allhdi.com

2,4,6-Trichlorophenoxyacetic acid

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	05V2
Molecular formula	C8H5Cl3O3
Molecular weight	255.48
label	Aurora 21967, aromatic compounds

Numbering system

CAS number:575-89-3

MDL number:None

EINECS number:209-394-0

RTECS number:AJ8405000

BRN number:None

PubChem ID:None

Physical property data

1. Physical property data

1. Melting point (ºC): 185

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.81

2. Molar volume (m³/mol）：160.4

3. isotonic specific volume (90.2K):433.1

4. Surface Tension (dyne/cm):53.1

5. Polarizability（10^-24cm³):21.33

Compute chemical data

4. Calculated chemical data:

1. Hydrophobic parameter calculation reference value (XlogP) ：3.6

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 3

4. Rotatable Number of chemical bonds: 3

5. Topological molecules Polar surface area (TPSA）：46.5

6. Heavy atoms Quantity: 14

7. Surface charge ：0

8. Complexity:200

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:0

12. Determine the number of stereocenters of chemical bonds:0

13. Uncertain number of chemical bond stereocenters:0

14. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Glycyl-DL-phenylalanine

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	07FD
Molecular formula	C11H14N2O3
Molecular weight	222.24
label	Glycine-DL-phenylalanine, Glycine-DL-phenyl primary amino acid, Gly-DL-Phe, H-Gly-DL-Phe-OH, amino acids

Numbering system

CAS number:721-66-4

MDL number:MFCD00065109

EINECS number:211-958-6

RTECS number:None

BRN number:None

PubChem number:24895098

Physical property data

1. Character: Undetermined

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): Undetermined

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 upper limit (%,V/V): Undetermined

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 58.38

2. Molar volume（m³/ mol）：176.3

3. isotonic ratio（90.2K）：484.4

4. Surface Tension(dyne/cm)：56.9

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 23.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: 2

6. Topological molecule polar surface area 92.4

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 250

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 1

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

None yet

Storage method

-20°CSealed storage

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2-Methyl-4(5)-nitroimidazole

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	07AU
Molecular formula	C4H5N3O2
Molecular weight	127.10
label	2-Methyl-4-nitroimidazole, 2-Methyl-4-Nitro-1 H-Imidazole, Intermediates of metronidazole, Heterocyclic compounds

Numbering system

CAS number:696-23-1

MDL number:MFCD00151322

EINECS number:211-790-3

RTECS number:NI7550000

BRN number:4032

PubChem number:24848270

Physical property data

1. Characteristics: slightly white powder.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 251-255

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 upper limit (%,V/V ): Undetermined

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

19. Solubility: slightly soluble in water.

Toxicological data

None yet

Ecological data

If it is slightly harmful to water, do not Allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems. Do not release material into the environment without government permission.

Molecular structure data

1. Molar refractive index: 30.14

2. Molar volume(m³/ mol）：89.0

3. isotonic ratio(90.2K）：254.1

4. Surface Tension（dyne/cm)：66.2

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability:11.95

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 74.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 122

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

Use 2-Methylimidazole is produced by nitration of mixed acid.

Purpose

Metronidazole intermediate)

Resource:allhdi.com

1-bromo-3-phenylpropane

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	070V
Molecular formula	C9H11Br
Molecular weight	199.09
label	(3-bromopropyl)benzene, 3-phenylpropyl bromide, 3-Phenylpropyl bromide, (3-Bromopropyl)benzene, 3-Phenylpropyl bromide, Hydrocinnamyl bromide, C6H5(CH2)3Br

Numbering system

CAS number:637-59-2

MDL number:MFCD00000257

EINECS number:211-294-7

RTECS number:None

BRN number:2205527

PubChem number:24887402

Physical property data

1. Characteristics: colorless liquid.

2. Density (g/mL,25/4 ℃)：1.310

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

4. Melting point (ºC ): Undetermined

5. Boiling point (ºC,Normal pressure):220

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index:1.5450

8. Flash point (ºC): 101

9. Specific 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 (water): undetermined

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

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

19. Solubility: Not determined.

Toxicological data

None yet

Ecological data

Usually not harmful to water, Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 48.16

2. Molar Volume (m³/mol）：151.9

3. isotonic ratio (90.2K)：375.7

4. Surface Tension (dyne/cm):37.4

5. Polarizability（10^-24cm³):19.09

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: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 74.8

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

Keep away from oxides.

Storage method

This product should be kept sealed.

Synthesis method

None yet

Purpose

For organic synthesis.

Resource:allhdi.com

2-Methyl-3-hexanol

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	06HW
Molecular formula	C7H16O
Molecular weight	116.20
label	5-Methyl-4-hexanol, 1-Isopropyl-1-butanol, alcohol solvents, aliphatic compounds

Numbering system

CAS number:617-29-8

MDL number:MFCD00004577

EINECS number:210-508-6

RTECS number:None

BRN number:1719040

PubChem number:24896962

Physical property data

1. Properties: colorless liquid

2. Boiling point (ºC, 101.3kPa): 141~143 (102kpa)

3. Relative density (g/mL, 25 /4ºC): 0.821

4. Refractive index (n20ºC): 1.4215

5. Flash point (ºC): 40

6. Solubility: energy Miscible with ethanol, ether and benzene, 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: 35.93

2. Molar volume (cm³/mol): 142.3

3. Isotonic specific volume (90.2K ): 322.1

4. Surface tension (dyne/cm): 26.2

5. Polarizability (10^-24cm³): 14.24

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.2

2. Number of hydrogen bond donors: 1

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 20.2

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 50.3

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

1. The product may not decompose under normal temperature and pressure. Flammable.

2. Exist in mainstream smoke.

Storage method

Seal the secret container, store it in a sealed main container, and place it in a cool, dry place.

Synthesis method

None yet

Purpose

Solvents, organic synthesis intermediates.

Resource:allhdi.com

N-Hydroxyethylcarbamate

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	0604
Molecular formula	C3H7NO3
Molecular weight	105.09
label	Ethyl N-hydroxycarbamate, HONHCOOCH2CH3

Numbering system

CAS number:589-41-3

MDL number:MFCD00002108

EINECS number:209-648-0

RTECS number:FB1750000

BRN number:1747529

PubChem number:24847397

Physical property data

1. Physical property data

1. Boiling point (ºC): 113-116

2. Refractive index:n20/D 1.445(lit.)

3. Flashpoint (ºC):230°F

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1, Molar refractive index:22.85

2, Molar volume (cm³/mol):87.8

3, Isotonic specific volume (90.2K):220.9

4, Surface tension (dyne/cm):39.9

5、 Polarizability (10^-24cm³):9.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 58.6

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 63.2

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

Resource:allhdi.com