2,4,6-trimethylbenzoic 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:480-63-7

MDL number:MFCD00002481

EINECS number:207-553-9

RTECS number:DI0887010

BRN number:1866187

PubChem number:24889636

Physical property data

1. The standard heat of combustion (enthalpy) of the crystal phase (kJ·mol^-1): -5172.22

2.. The standard claimed heat (enthalpy) of the crystal phase ( kJ·mol^-1): -47.85

3. Relative vapor density (g/cm³, air=1): Undetermined

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4. Melting point (ºC): 155

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

6. Boiling point (ºC, 5.2kPa): Undetermined Determined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

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

12. Saturation Vapor pressure (kPa, 60ºC): 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) partition coefficient: Undetermined

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

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

Acute toxicity: mouse intraperitoneal LD50: 562mg/kg, muscle contraction or spasm;

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 60.87

2. Molar volume (cm³/mol): 186.2

3. Isotonic specific volume (90.2K ): 465.8

4. Surface tension (dyne/cm): 39.1

5. Polarizability (10^-24cm³): 24.13

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.6

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:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 165

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

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

15. The number of covalent bonding units: 1

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Seal and store in a ventilated, dry place to avoid contact with other oxides.

Synthesis method

None yet

Purpose

Used as an intermediate for dyes, pesticides, pharmaceuticals and photoinitiators, and can be used to synthesize trimethylbenzoyl chloride, etc.