p-Chlorobenzenesulfonic Acid p-Chlorobenzenesulfonic Acid

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:98-66-8

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.