4-(Methylthio)aniline 4-(Methylthio)aniline

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: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