4-Chlorobenzenesulfonamide 4-Chlorobenzenesulfonamide

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:98-64-6

MDL number:MFCD00007936

EINECS number:202-689-5

RTECS number:DB1400000

BRN number:1308891

PubChem number:24846362

Physical property data

1. Character: prismatic or flaky crystal.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 145-147

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

6. Boiling point (ºC, 15mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 40ºC): Not determined

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

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

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

19. Solubility: Soluble in benzene and ether.

Toxicological data

Acute toxicity: Rat oral LDL0: 500mg/kg; Mouse oral LD50: 2700mg/kg; Mouse peritoneal cavity LD50: 200mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 44.01

2. Molar volume (cm³/mol): 130.3

3. Isotonic specific volume (90.2K ): 350.1

4. Surface tension�� (dyne/cm): 52.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³ ):

7. Polarizability: 17.45

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: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 68.5

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 213

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

Avoid contact with strong oxidizing agents.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Packaging must be sealed. should be kept away from oxidizer, do not store together. 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 obtained by chlorosulfonation and amination of sodium p-chlorobenzene sulfonate. Add sodium p-chlorobenzene sulfonate to chlorosulfonic acid and keep it at 40-42°C for 0.5h and 60°C for 3h. Then cool to room temperature and add dropwise to ice water, filter below 15°C, and wash until the pH is 5.5-6 to obtain p-chlorobenzenesulfonyl chloride. Add it to ammonia water below 10°C. Incubate at 40-42°C for 2 hours, cool and crystallize, filter, and wash to obtain p-chlorobenzenesulfonamide. The yield is 75%.

Purpose

Used as an intermediate for pharmaceutical p-chlorobenzenesulfonyl hydrazide.