3-Methylanisole 3-Methylanisole

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:100-84-5

MDL number:MFCD00008395

EINECS number:202-893-4

RTECS number:BZ8778000

BRN number:907023

PubChem number:24848934

Physical property data

1. Properties: colorless transparent liquid

2. Density (g/mL, 25℃): 0.96

3. Relative density (25℃, 4℃): 0.9490^32.6

4. Melting point (ºC): -55.9

5. Boiling point (ºC, normal pressure): 175-176

6. Relative density (20℃, 4℃): 0.9718

7. Refractive index _(n²⁰_D):: 1.513

8. Flash point (ºC): 54

9. Refractive index at room temperature (n²⁰): 1.5137

10. Normal temperature refractive index (n²⁵): 1.5111

11. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1 ): -4473.2

12. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -104.1

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

14. Critical temperature (ºC): 392.15

15. Liquid phase standard heat of combustion (enthalpy) (kJ·mol^-1): -4421.7

16. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -155.6

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

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

19. Solubility: Compatible with ether and ethanol Miscible.

Toxicological data

Acute toxicity: mouse peritoneal cavity LD: >500mg/kg;

Ecological data

Generally speaking, it is not harmful to water bodies.

Molecular structure data

1. Molar refractive index: 37.75

2. Molar volume (cm³/mol): 129.7

3. Isotonic specific volume (90.2K ): 301.5

4. Surface tension (dyne/cm): 29.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.96

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: 1

4. Number of rotatable chemical bonds: 1

5. InterconversionNumber of conformers: None

6. Topological molecule polar surface area 9.2

7. Number of heavy atoms: 9

8. Surface charge: 0

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9. Complexity: 80.6

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12 .The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. The uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxides.

2. Exist in smoke.

2. It is toxic if taken orally, so avoid inhaling its vapor.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. The storage temperature should not exceed 30℃. should be kept away from oxidizer, do not store together. Keep sealed. It should not be stored in large quantities or for long periods of time. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Dimethyl sulfate alkylation method generally uses m-cresol and methyl chloride to react in the presence of caustic alkali. Since methyl chloride is a gas, the reaction is difficult to operate. This method uses dimethyl sulfate as the alkylation reagent, and uses a phase transfer catalyst under alkaline conditions to convert m-cresol into ether.

2. Methanol alkylation method uses aluminum silicate catalyst, in which the Al2O3 content is 20%~80%; the reaction temperature is 5~10℃ higher than the boiling point of m-cresol; the ingredients ratio is between Cresol: methanol = 1: (0.5~0.7) (molar ratio).

Purpose

This product is an important intermediate for medicines, pesticides, flavors and fragrances, and an important raw material for pressure-sensitive and heat-sensitive dyes.