BDMAEE – Page 104

o-Benzyl diphenyl

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	069F
Molecular formula	C19H16
Molecular weight	244.34
label	None yet

Numbering system

CAS number:606-97-3

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

None yet

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:80.15

2, Molar volume (m³/mol):234.1

3, Isotonic specific volume (90.2K ):591.6

4, Surface tension (dyne/ cm): 40.7

5, dielectric constant (F/m)：2.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.5

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: 19

8. Surface charge: 0

9. Complexity: 245

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

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

Ethyl isothiocyanate

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	05LT
Molecular formula	C3H5NS
Molecular weight	87.14
label	Ethyl isothiocyanate, B mustard oil, 1-Isothiocyanatoethane, Ethyl mustard oil, Isothiocyanic Acid Ethyl Ester

Numbering system

CAS number:542-85-8

MDL number:MFCD00004820

EINECS number:208-831-2

RTECS number:NX8590000

BRN number:1737705

PubChem ID:None

Physical property data

1. Properties: colorless oily liquid with pungent odor. ^[1]

2. pH value: 6.3 (20℃) ^[2]

3. Melting point (℃) : -5.9^[3]

4. Boiling point (℃): 130~132^[4]

5. Relative Density (water=1): 1.00 (15℃)^[5]

6. Relative vapor density (air=1): 3^[6]

7. Octanol/water partition coefficient: 1.47^[7]

8. Flash point (℃): 32^[8]

9. Solubility: Insoluble in water, soluble in ethanol. ^[9]

Toxicological data

1. Mutagenicity data: Microbial body TEST system mutations: Bacteria – Salmonella typhimurium: 100ug/plate;

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[10] This substance is harmful to the environment and should be treated with special Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 26.56

2. Molar volume (cm³/mol): 92.5

3. Isotonic specific volume (90.2K ): 211.2

4. Surface tension (dyne/cm): 27.1

5. Polarizability (10^-24cm³): 10.52

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: none

6. Topological molecule polar surface area 44.4

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 53.9

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. Stability^[11] Stable

2. Incompatible substances^[12] Strong oxidants, strong bases, acids, alcohols, amines

3. Conditions to avoid contact^[13] Heat

4.Polymerization hazard^[14] No polymerization

5. Decomposition products^[15] Hydrogen cyanide, Sulfide

Storage method

Storage Precautions^[16]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, alkalis, and food chemicals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Purpose

Used in pharmaceuticals and pesticides, and used as military poison gas. ^[17]

Resource:allhdi.com

Stearoylanilide

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	070S
Molecular formula	C24H41NO
Molecular weight	359.59
label	stearanilide, N-Phenylstearylamide, N-Stearoylaniline, N-Phenylstearamide, Octadecananilide, Sensitizer

Numbering system

CAS number:637-54-7

MDL number:MFCD00048482

EINECS number:211-290-5

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Appearance: white or light yellow powder or block.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 92-96

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/Logarial value of partition coefficient for water: undetermined

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

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

19. Solubility: Insoluble in water, highly soluble in ethanol, ether and acetone.

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: 114.65

2. Molar volume (m³/mol）：386.6

3. Isotonic specific volume (90.2K ): 947.5

4. Surface Tension (dyne/cm):36.0

5. Polarizability（10^-24cm³):45.45

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: 17

5. Number of tautomers: 3

6. Topological molecule polar surface area 29.1

7. Number of heavy atoms: 26

8. Surface charge: 0

9. Complexity: 309

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, light, heat.

Storage method

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

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

m-iodotoluene

Published by BDMAEE on 2024-03-28 | Permalink

Structural formula

Business number	06SM
Molecular formula	C7H7I
Molecular weight	218.03
label	3-iodotoluene, 1-iodo-3-methylbenzene, m-Methyl iodobenzene, 1-Iodo-3-methylbenzene, 3-Methyliodobenzene, 3-Iodotoluene, CH3C6H4I

Numbering system

CAS number:625-95-6

MDL number:MFCD00001050

EINECS number:210-918-5

RTECS number:DA3440000

BRN number:1903634

PubChem number:24847977

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 1.698

3. Relative density (20℃, 4℃): 1.705

4 . Melting point (ºC): -27.2

5. Boiling point (ºC, normal pressure): 213

6. Refractive index at room temperature (n²⁰): 1.6053

7. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): 133.6

8. Flash point (ºC): 84

9. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): 79.2

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

11. Vapor pressure (kPa, 25ºC): 0.25

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

13. Heat of combustion (KJ/mol): 43.1

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: 3.71

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

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

19. Solubility: Hardly soluble in water.

Toxicological data

1. Acute toxicity: Rat (oral) LD50: 2,296mg/kg

Since the LD50 of table salt is 3,000 mg/kg, the acute toxicity of BPA is the same as that of table salt.

Ecological data

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

Molecular structure data

1. Molar refractive index: 43.98

2. Molar volume (cm³/mol): 127.7

3. Isotonic specific volume (90.2K ): 320.5

4. Surface tension (dyne/cm): 39.5

5. Polarizability (10^-24cm³): 17.43

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: 70.8

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 oxidizing agents.

Storage method

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

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

4-Biphenylcarboxylic acid methyl ester

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	07FB
Molecular formula	C14H12O2
Molecular weight	212.24
label	Methyl biphenyl-4-carboxylate, 4-Methylbiphenyl-2-carboxylic acid methyl ester, 4-Biphenylcarboxylic acid methyl ester, 4-Phenylbenzoic acid methyl ester, Methyl 4-phenylbenzoate, Biphenyl-4-carboxylic acid methyl ester, Methyl biphenyl-4-carboxylate, aromatic compounds

Numbering system

CAS number:720-75-2

MDL number:MFCD00017200

EINECS number:211-954-4

RTECS number:None

BRN number:1954046

PubChem number:24898659

Physical property data

1. Characteristics: white crystalline powder, odorless

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC):116 -119

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: insoluble in water

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: 62.61

2. Molar volume（m³/ mol）：192.6

3. isotonic ratio（90.2K）：485.4

4. Surface Tension(dyne/cm)：40.3

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7, Polarizability:24.82

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: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 223

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

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

Ethyl vanillate

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	06HU
Molecular formula	C10H12O4
Molecular weight	196.20
label	4-Hydroxy-3-methoxybenzoic acid ethyl ester, Ethyl vanillate, Ethyl-4-hydroxy-3-methoxybenzoate, Ethyl vanillinate

Numbering system

CAS number:617-05-0

MDL number:MFCD00017269

EINECS number:210-503-9

RTECS number:None

BRN number:2100025

PubChem ID:None

Physical property data

1. Physical property data

1. Melting point (ºC): 43-45ºC

2. Boiling point (ºC,Normal pressure):108-110°C2 mm Hg(lit.)

3. Flashpoint (ºC):293ºC

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:51.21

2、 Molar volume (m³/mol）： 166.2

3, Isotonic specific volume (90.2K ): 423.5

4, Surface tension (dyne/ cm): 42.1

5、 Polarizability (10^-24cm³): 20.30

Compute chemical data

4. Calculated chemical data:

1. Hydrophobic parameter calculation reference value (XlogP):2.1

2. Number of hydrogen bond donors:1

3. Number of hydrogen bond acceptors:4

4. Number of rotatable chemical bonds:4

5. Topological molecule polar surface area (TPSA ): 55.8

6. Number of heavy atoms:14

7. Surface charge: 0

8. Complexity:193

9. Isotope atoms Quantity: 0

10. Determine atoms Number of stereocenters:0

11. Not sure Number of atomic stereocenters:0

12. Determine chemical bonds Number of stereocenters:0

13. Not sure Number of stereocenters of chemical bonds:0

14. Covalent Number of key 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

3-indoloxy-β-glucoside

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	053C
Molecular formula	C14H17NO6
Molecular weight	295.29
label	3-indolyl-beta-D-glucopyranoside, 3-(β-D-Glucosido)indole, Plant indican

Numbering system

CAS number:487-60-5

MDL number:MFCD00047169

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24896044

Physical property data

1. Character: white powder

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

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

4. Melting point (ºC):178-180

5. Boiling point (ºC,Normal pressure):607

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):94.8

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: soluble 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:74.23

2、 Molar volume（m³/mol)：188.9

3、 Isotonic specific volume (90.2K):560.6

4、 Surface tension（dyne/cm）： 77.4

5、 Polarizability(10^-24cm³）：29.42

Compute chemical data

1. Hydrophobic parameters Calculate the reference value (XlogP):-0.1

2. Hydrogen Bonding Number of donors: 5

3. Hydrogen Bonding Number of receptors: 6

4. Rotatable Number of chemical bonds: 3

5. Interchange Number of isomers:

6. Topological molecules Polar surface area (TPSA):115

7. Heavy Atom Quantity: 21

8. Surface Charge ：0

9. Complexity ：356

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters:5

12. Uncertain number of 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

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

Trifluorovinyl acetate

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	04T9
Molecular formula	C4H3F3O2
Molecular weight	140.06
label	Tetrafluoroethylene acetate, vinyl trifluoroacetate, Tetrafluoroacetate, 99%, STAB. WITH CA 10PPM 3,5-DI-TERT-BUTYL, Acetic acid, trifluoro-, ethenyl ester, TRIFLUOROACETIC ACID VINYL ESTER, VINYL TRIFLUOROACETATE, Vinyl trifluoroacetate 98%, Vinyltrifluoroacetate98%, Vinyl trifluoroacetate, 99%, stab. with ca 10ppm 3,5-di-tert-butylcatechol, Trifluoroacetic acid ethenyl este

Numbering system

CAS number:433-28-3

MDL number:MFCD00003561

EINECS number:207-088-1

RTECS number:None

BRN number:1758566

PubChem number:24859511

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): Not available

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:22.53

2、 Molar volume（m³/mol)：109.5

3、 Isotonic specific volume (90.2K):228.6

4、 Surface tension（dyne/cm)：18.9

5、 Polarizability(10^-24cm³）：8.93

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: 5

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: 9

8. Surface charge: 0

9. Complexity: 126

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

3-Methyl-1-pentanol

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	0601
Molecular formula	C6H14O
Molecular weight	102.18
label	alcohol solvent

Numbering system

CAS number:589-35-5

MDL number:MFCD00002937

EINECS number:209-644-9

RTECS number:None

BRN number:1718979

PubChem number:24901873

Physical property data

1. Physical property data

1. Boiling point (℃): 151~152

2. Relative density (20℃, 4℃): 0.8237

3. Relative density (25℃, 4℃): 0.8202

p>

4. Refractive index at room temperature _(n²⁰_D): 1.418

5. Refractive index at room temperature (n²⁵): 1.4175

6. Flash point (ºC): 58

Toxicological data

None yet

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

None yet

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

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: 7

8. Surface charge: 0

9. Complexity: 35.2

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

Stability and reactivity:

1. Materials to avoid: Oxides.

2. Products to be decomposed: carbon monoxide and carbon dioxide.

3. Exist in tobacco leaves and smoke.

Storage method

Storage:

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

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2-Chloroethyl methyl sulfide

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	05LS
Molecular formula	C3H7ClS
Molecular weight	110.61
label	1-Chloro-2-(methylsulfanyl)ethane, 1-Chloro-2-(methylthio)ethane, 2-(Methylthio)ethyl chloride, 1-chloro-2-methylsulfanyl-ethane

Numbering system

CAS number:542-81-4

MDL number:MFCD00000978

EINECS number:208-828-6

RTECS number:None

BRN number:1731033

PubChem number:24854574

Physical property data

1. Character: liquid

2. Density (g/ cm³,25/4℃):1.11

3. Relative vapor density (g/cm³,AIR=1): Not OK

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure):55-56

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

7. Refractive index:1.496

8. Flash point (ºF):108

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��(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

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

Molecular structure data

1. Molar refractive index��28.79

2. Molar volume (m³/mol):103.4

3. Isotonic specific volume (90.2K): 240.6

4. Surface tension (dyne/cm): 29.3

5. Polarizability（10^-24cm³):11.41

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 25.3

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 16.4

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

flammable liquid with pungent odor.

Storage method

Stored at 2-8°C 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

β-Hydroxyethyl methyl sulfide is dissolved in dry chloroform, Add dropwise a solution of thionyl chloride and chloroform. Keep stirring and heating when adding materials, and continue the reaction after adding materials4h SPAN>. Then evaporate to recover chloroform, distill under reduced pressure, and collect55-56℃（4.0kPa) fraction, get2-Chloroethyl methyl sulfide. Yield75-85%.

Purpose

Organic synthesis intermediates.

Resource:allhdi.com