Benzenesulfonamide Benzenesulfonamide

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:98-10-2

MDL number:MFCD00007930

EINECS number:202-637-1

RTECS number:DA9380000

BRN number:1100566

PubChem number:24846803

Physical property data

1. Properties: White needle-like or flaky crystals.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 156

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 250

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor pressure (kPa, 120ºC): 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: Easily soluble in hot alcohol and ether, slightly soluble in water.

Toxicological data

1. Acute toxicity: rat oral LD50: 991mg/kg; mouse oral LD50: 740mg/kg; mouse peritoneal cavity LD50: 1mg/kg; rabbit oral LD50: 600mg/kg; guinea pig oral LD50: 600mg /kg; 2. Other multiple dose toxicity: rat oral TDLo: 5280mg/kg/30D-I;                                                                                                                                                                                                                                    Oral TDLo for rats: 12180mg/kg/9W-I;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 39.19

2. Molar volume (cm³/mol): 118.3

3. Isotonic specific volume (90.2K ): 313.0

4. Surface tension (dyne/cm): 48.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 15.53

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 60.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 186

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: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants, strong acids, and strong alkalis.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is derived from the amination of benzenesulfonyl chloride.

Purpose

Used in organic synthesis and pharmaceutical industry.