2-Amino-5-chloro-4-methylbenzenesulfonic 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:88-53-9

MDL number:MFCD00043924

EINECS number:205-020-5

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: white crystal

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): 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. The upper limit of the explosion (%, v/v): No determination

18. The lower limit of the explosion (%, v/v): No determined

19. Solubility: Insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 50.17

2. Molar volume (cm³/mol): 142.7

3. Isotonic specific volume (90.2K ): 403.6

4. Surface tension (dyne/cm): 63.9

5. Polarizability (10-24cm3): 19.88

Compute chemical data

1. Calculation of hydrophobic parametersReference value (XlogP): 1.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Rotable Number of chemical bonds: 1

5. Number of tautomers: None

6. Topological molecule polar surface area 88.8

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 274

10. Number of isotope atoms: 0

11. Determine Number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14 .The number of uncertain chemical bond stereocenters: 0

15. The number of covalent bond units: 1

Properties and stability

Poisonous. For protection methods, see 4-chloroaniline-3-sulfonic acid.
　

Storage method

This product should be stored in a sealed, cool, dry place.

Packaged in wooden barrels or iron barrels lined with plastic bags. Store in a cool, ventilated, dry place, protected from heat and moisture. Store and transport according to regulations on toxic chemicals.

Synthesis method

Nitrate 3-chloro-4-toluenesulfonic acid with nitric acid below 30°C, react for 3 hours and then salt out with saturated brine at 100°C to obtain 2-nitro-5-chloro-p-toluenesulfonic acid: Add 2-nitro-5-chloro-p-toluenesulfonic acid to water, add acetic acid and iron powder, and reduce under boiling conditions. Filter out the iron powder from the reaction, add hydrochloric acid to make the filtrate acidic, and crystallize 2-amino-5-chloro-p-toluenesulfonic acid.

Purpose

Dye intermediates. Used to manufacture plastic red, reactive golden KM-G, reactive yellow M-3RE, rubber red LC, red lake C, Lisol red 2G, golden red C, etc. Also used to prepare ink.