2,4,6-Trichloroanisole

Structural formula

Business number	01XX
Molecular formula	C7H5Cl3O
Molecular weight	211.47
label	2,4,6-Trichloroanisole, 2,4,6-Trichloro-1-methoxybenzene, Cl3C6H2OCH3

• 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:87-40-1

MDL number:MFCD00000588

EINECS number:201-743-5

RTECS number:None

BRN number:2329219

PubChem number:24861209

Physical property data

1. Characteristics: White monoclinic needle-like crystals, with a slight odor similar to acetophenone, sublimes slowly at room temperature, and can evaporate with water vapor

2. Density (g/mL ,25/4℃): Undetermined

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

4. Melting point (ºC):75℃(precipitated in water),65.8℃ (unstable).

5. Boiling point (ºC,Normal pressure):290

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

7. Refractive index:1.536

8. Flash point (ºC):152

9. Specific optical rotation (º ): Undetermined

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

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

12.17. Explosion limit (%,V/V): Undetermined

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

19. Solubility:Soluble in ethanol, ether and hot water, very slightly soluble in water.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 47.61

2. Molar volume (m³/mol）：149.2

3. isotonic specific volume (90.2K):371.5

4. Surface Tension (dyne/cm):38.3

5. Polarizability（10^-24cm³):18.87

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. Number of tautomers: none

6. Topological molecule polar surface area 9.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 119

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. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

None yet

Purpose

Organic synthesis.

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4. Surface Tension (dyne/cm):38.3

5. Polarizability（10^-24cm³):18.87

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. Number of tautomers: none

6. Topological molecule polar surface area 9.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 119

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. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be sealed and stored in a cool, dry place away from light.

Synthesis method

None yet

Purpose

Organic synthesis.