4-Chlorobenzenesulfonamide 4-Chlorobenzenesulfonamide
Structural formula
| Business number | 02EA |
|---|---|
| Molecular formula | C6H6ClNO2S |
| Molecular weight | 191.64 |
| label |
p-Chlorobenzene sulfonamide, ClC6H4SO2NH2, 4-Chloro-benzenesulfonamid, 4-Chlorophenylsulfonamide, Add 55051, Add55051, Benzenesulfonamide, p-chloro-, p-Chlorobenzenesulfamide, p-Chloro-benzenesulfonamid, p-Chlorophenylsulfonamide |
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.
