4-Amino-3-methylbenzenesulfonic acid 4-Amino-3-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:98-33-9

MDL number:MFCD00025198

EINECS number:202-658-6

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless flaky crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 290

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

6. Boiling point (ºC, kPa): Undetermined

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 , 20ºC): 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: Easily soluble in water.

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 45.34

2. Molar volume (cm³/mol): 130.7

3. Isotonic specific volume (90.2K ): 366.4

4. Surface tension (dyne/cm): 61.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.97

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0

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:

6. Topological molecular polar surface area (TPSA���: 80.4

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 244

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly 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 prepared by sulfonation of o-toluidine. The sulfonation reaction is carried out in the solvent diphenyl sulfone, heated to 150-185°C, and the reaction proceeds vigorously. After the reaction is completed, the product is dissolved with alkali solution to remove the solid diphenyl sulfone, and then the finished product is obtained through distillation, water washing, filtration, acidification and other operations, with a yield of 98%.

Purpose

Used in organic synthesis and dye intermediates.