4-Amino-3-methylbenzenesulfonic acid 4-Amino-3-methylbenzenesulfonic acid
Structural formula
| Business number | 02DS |
|---|---|
| Molecular formula | C7H9NO3S |
| Molecular weight | 187.22 |
| label |
o-Toluidine-4-sulfonic acid, 2-Aminotoluene-5-sulfonic acid, 6-Aminotoluene-3-sulfonic acid, 2-Aminotoluene-5-sulfonic acid, o-Toluidine-4-sulfphonic acid |
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.
