2,4,6-trichloroanisole

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:87-40-1

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.

; text-indent: -54.75pt; text-align: left; tab-stops: list 36.0pt; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-list: l0 level2 lfo1 ” align=left> 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.