4-amino-2-chlorotoluene-5-sulfonic 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:88-51-7

MDL number:MFCD00035771

EINECS number:201-837-6

RTECS number:XT6330000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: White crystalline powder. Industrial products are off-white or rose red.

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

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

4. Melting point (ºC): >300

5. Boiling point (ºC, normal pressure): Not determined

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

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

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

19. Solubility: Insoluble in cold water, slightly soluble in hot water , soluble in ethanol, ether and dilute alkali solution.

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. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable 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. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Toxic. Operators should wear labor protection equipment.

Storage method

This product should be kept sealed and dry. Store and transport according to regulations on toxic chemicals.

Synthesis method

Using p-nitrotoluene as raw material, it is chlorinated to form a mixture of o-chloro-p-nitrotoluene and m-chloro-p-nitrotoluene. The o-chloro-p-nitrotoluene is separated by crystallization, and then reduced, refined, and sulfonated. Get the finished product. Raw material consumption quota: p-nitrotoluene (98.5%) 780kg/t, sulfuric acid (98) 485kg/t, chlorine (99%) 589kg/t, sulfur (99%) 273kg/t, sodium sulfide (63.5%) 1051kg/t t, hydrochloric acid (32.5%) 391kg/t.

Purpose

Dye intermediates. Used to synthesize C.I. pigment red, light-fast bright red BBN, light-fast bright red BBC, bright red powder, etc.