p-Chlorobenzenesulfonic Acid p-Chlorobenzenesulfonic Acid
Structural formula
| Business number | 02EB |
|---|---|
| Molecular formula | C6H5ClO3S |
| Molecular weight | 192.62 |
| label |
4-chlorobenzenesulfonic acid, Closylate, 4-chlorobenzenesulfonic acid, Clc6h4so3h |
Numbering system
CAS number:98-66-8
MDL number:MFCD00065342
EINECS number:202-690-0
RTECS number:DB5074000
BRN number:DB5074000
PubChem number:24860090
Physical property data
1. Properties: needle-like crystals.
2. Density (g/mL, 25℃): Undetermined
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 102
5. Boiling point (ºC, normal pressure): Undetermined
6. Boiling point (ºC, 22mmHg): 149
7. Refractive index: Undetermined
8. Flash point (ºC): Undetermined
9. Specific rotation (º): Undetermined
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) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V) : Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Soluble in water and ethanol.
Toxicological data
Acute toxicity: Rat oral LD50: >500mg/kg;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 41.92
2. Molar volume (cm3/mol): 124.1
3. Isotonic specific volume (90.2K ): 337.4
4. Surface tension (dyne/cm): 54.5
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 16.62
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 0.6
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): 54.4
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 211
10. Number of isotope atoms: 0
11. Number of determined atomic stereocenters: 0
12. Uncertain atomic stereocenter Number of stereocenters of chemical bonds: 0
13. Number of stereocenters of determined chemical bonds: 0
14. Number of stereocenters of uncertain chemical bonds: 0
15. Total Number of price key units: 1
Properties and stability
None yet
Storage method
None yet
Synthesis method
(1) Add para-aminobenzene sulfonic acid and hydrochloric acid to water, which is obtained by diazotization and elimination of para-aminobenzene sulfonic acid, cool to below 20°C, add sodium nitrite solution dropwise, and react until the end point to obtain the heavy acid. Nitrogen liquid. In addition, add copper sulfate and sodium chloride to water at about 80°C. After all are dissolved, add the alkaline sodium sulfite solution dropwise. Complete the reaction for 20 minutes, cool to room temperature, let it stand, wash the precipitate with pouring method, add hydrochloric acid to dissolve, cool to below 0°C, add the above diazo liquid dropwise to generate p-chlorobenzenesulfonic acid. The reaction solution is heated to 80°C, salted out by adding salt, and filtered to obtain sodium p-chlorobenzene sulfonate. (2) Obtained from sulfonation of chlorobenzene. Add 98% concentrated sulfuric acid and 10% fuming sulfuric acid into the reaction pot, stir for 15 minutes, gradually add dry chlorobenzene, stir and react at 95-100°C for 5 hours, and check the sulfonation end point . When reaching the end point, the acidity of the reactants is no more than 70% and can be completely dissolved in water.
Purpose
Used as pharmaceutical and dye intermediates.
