4-(Methylthio)aniline 4-(Methylthio)aniline
Structural formula
| Business number | 02R3 |
|---|---|
| Molecular formula | C7H9NS |
| Molecular weight | 139.22 |
| label |
4-Methylthioaniline, 4-(Methylmercapto)aniline, 4-Aminothioanisole, p-Thioanisidine |
Numbering system
CAS number:104-96-1
MDL number:MFCD00007889
EINECS number:203-256-3
RTECS number:BY6302000
BRN number:774506
PubChem ID:None
Physical property data
1. Properties: colorless to brown liquid.
2. Density (g/mL, 25℃): 1.119
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC):
5. Boiling point (ºC, normal pressure): 272-273
6. Boiling point (ºC, mmHg): Undetermined
7. Refractive index: Undetermined
8. Flash point (ºC): >110
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 20.2ºC): 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) distribution coefficient: Undetermined
17. Explosion upper limit (%, V/V ): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: quail oral LD50: 562mg/kg;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 43.00
2. Molar volume (cm3/mol): 123.7
3. Isotonic specific volume (90.2K ): 324.0
4. Surface tension (dyne/cm): 47.0
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 17.05
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.8
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 51.3
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 77
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain atoms�Number of stereocenters: 0
13. Determined 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
Avoid light. Avoid contact with oxidants.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Keep away from light. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
None
Purpose
None
