hexamethylbenzene

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:87-85-4

MDL number:MFCD00008523

EINECS number:201-777-0

RTECS number:DA3200000

BRN number:1905834

PubChem number:24874532

Physical property data

1. Properties: colorless flaky crystals.

2. Relative density (25℃, 4℃): 1.0630^24.5

3. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -6525.8

4. Melting point (ºC): 164℃ (165.5℃),

5. Boiling point (ºC, normal pressure): 264

6. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -7207.78

7. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -86.82

8. Gas phase standard entropy (J·mol^-1·K^-1): 468.6

9. Gas phase standard free energy of formation (kJ·mol^-1): 144.37

10. Gas phase standard hot melt ( J·mol^-1·K^-1): 241.5

11. The liquid phase standard claims heat (enthalpy) (kJ·mol ^-1): -89.5

12. Liquid phase standard entropy (J·mol^-1·K^-1): 452.9

13. Liquid phase standard free energy of formation (kJ·mol^-1): 101.35

14. Critical temperature (ºC): 484.85

15. Critical pressure (KPa): Undetermined

16. Liquid phase standard hot melt (J·mol^-1·K^-1): 286.4

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

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

19. Solubility: Easily soluble in ethanol and benzene, soluble in ether, acetone and acetic acid, insoluble in water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 55.20

2. Molar volume (cm³/mol): 187.0

3. Isotonic specific volume (90.2K ): 433.1

4. Surface tension (dyne/cm): 28.7

5. Polarizability (10-24cm3): 21.88

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecular polarity tableProduct 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 91.6

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic 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

None yet

Storage method

This product should be stored in a sealed, cool, dry place. ​

Synthesis method

It is produced by reacting phenol and methanol at 530°C under the catalysis of activated alumina. Dissolve phenol in methanol and add it dropwise to activated alumina at a temperature of 530°C (the granular catalyst is filled in a quartz tube and heated in a tube furnace). The gas generated by the reaction is cooled from the outlet of the reaction tube and collected at the receiving station. In the receiver, after the reaction is completed, the product in the receiver is filtered out, washed with methanol, and then reconstituted with ethanol to obtain hexamethylbenzene.

Purpose

Used in organic synthesis.