2,4,6-Trimethylaniline

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:88-05-1

MDL number:MFCD00007740

EINECS number:201-794-3

RTECS number:BZ0700000

BRN number:636559

PubChem number:24889635

Physical property data

1. Properties: light yellow oil, easily oxidized when exposed to light, making the color darker.

2. Density (g/mL, 25/4℃): 0.963

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

4. Melting point (ºC): -2.5

5. Boiling point (ºC, normal pressure): 232-233

6. Boiling point (ºC, 1.47kPa): 108 -110

7. Refractive index _(n²⁰_D): 1.551

8. Flash point (ºC): 96

9. Specific rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol ): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (polymer) Log value of the partition coefficient (alcohol/water): Undetermined

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

18. Explosion lower limit (%, V/V ): Undetermined

19. Solubility: Slightly soluble in carbon tetrachloride, easily soluble in acetone and other organic solvents.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 44.96

2. Molar volume (cm³/mol ): 140.5

3. Isotonic specific volume (90.2K): 346.0

4. Surface tension (dyne/cm): 36.7

5. Polarizability (10-24cm3): 17.82

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 26

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity:99.3

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exists in oriental tobacco leaves and smoke.

Storage method

This product should be kept sealed and dry.

Synthesis method

1. Prepare mixed acid with sulfuric acid and nitric acid, nitrate it with mesitylene at normal pressure below 10℃ for 4 hours, let it stand for stratification, and release the waste acid. The obtained 2,4,6-trimethylnitrobenzene, iron powder, hydrochloric acid and water were mixed in a ratio of 1:3.74:0.9:2.22 (mol ratio) and subjected to reduction reaction at 100-105°C for 8 hours. The crude mesityleneamine is then distilled from the reduced product and then purified by distillation.

2. Tobacco: OR, 18.

Purpose

Intermediate of the weakly acidic dye praglanRAW.