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
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.
