Methyl Benzensulfonate Methyl Benzensulfonate

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:80-18-2

MDL number:MFCD00014737

EINECS number:201-256-8

RTECS number:DB7151000

BRN number:908448

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/mL, 25/4℃): 1.2730

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

4. Melting point (ºC): -70℃

5. Boiling point (ºC, normal pressure): 150℃

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

7. Refractive index: 1.5151

8. Flash point (ºC): 86°C

9 . Specific rotation (º): Uncertain

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

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

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

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

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

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

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

19. Solubility : Easily soluble in alcohol, ether and chloroform, slightly soluble in water. Decomposes in water, acid, alkali and ethanol

Toxicological data

1. Acute toxicity

Rat caliber LD50: 740mg/kg;

Mouse caliber LD50: 250mg/kg;

2. Others Dose toxicity data

Rat caliber TDL0: 2400mg/kg/30D-C;

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 41.93

2. Molar volume (cm³/mol): 137.5

3. Isotonic specific volume (90.2K): 343.6

4. Surface tension (dyne/cm): 38.9

5. Polarizability (10^-24cm³): 16.62

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: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 51.8

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 196

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

Extremely poisonous! Its vapor can irritate eyes, mucous membranes, and skin, and can cause sensitization and dermatitis. Direct contact is strictly prohibited. Production equipment should be sealed to prevent leakage. Operators should wear protective equipment. If splashed on skin, rinse with plenty of water.
　

Storage method

This product should be sealed and stored in a cool, dark place.

Packed in iron drums. Store and transport according to regulations for flammable and extremely poisonous items.

Synthesis method

Using benzene and chlorosulfonic acid as raw materials, benzene sulfonyl chloride is first prepared, and then esterified with methanol in the presence of sodium hydroxide Produced by chemical reaction.

Purpose

Used as alkylating agent and auxiliary raw material for the production of dye brilliant green FFB.