2,4,6-Trichlorobenzoic acid
Structural formula
| Business number | 013N |
|---|---|
| Molecular formula | C7H3O2Cl3 |
| Molecular weight | 225.46 |
| label |
Trysben(TM), Cl3C6H2CO2H |
Numbering system
CAS number:50-43-1
MDL number:MFCD00060699
EINECS number:None
RTECS number:DH8050000
BRN number:1874127
PubChem number:24861240
Physical property data
1. Character: white crystal
2. Density (g/mL, 25/4℃): Undetermined
3. Relative vapor density (g/mL, air =1): Undetermined
4. Melting point (ºC): 160-164 °C (lit.)
5. Boiling point (ºC, normal pressure): Undetermined
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6. Boiling point (ºC, 5.2 kPa): Not determined
7. Refractive index: Not determined
8. Flash point (ºC): Not determined
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9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa , 25 ºC): Undetermined
12. Saturated vapor pressure (kPa, 60 ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil-water (octanol/water) distribution coefficient Log value: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
1. Acute toxicity: mouse subcutaneous LD50: 1200mg/kg
Ecological data
None
Molecular structure data
1. Molar refractive index: 47.86
2. Molar volume (cm3/mol): 137.8
3. Isotonic specific volume (90.2K ): 377.0
4. Surface tension (dyne/cm): 56.0
5. Polarizability (10-24cm3): 18.97
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 37.3
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 174
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
Storage method
This product should be sealed and stored in a dry place away from light.
Synthesis method
1-Alkylcarbonyl-2,4,6-trichlorobenzene is prepared by Fuckers acylation of 1,3,5-trichlorobenzene; the 1-alkylcarbonyl-2,4,6 -The oxidation reaction of trichlorobenzene produces 2,4,6-trichlorobenzoate; and the acidification reaction of the produced 2,4,6-trichlorobenzoate produces 2,4,6- Trichlorobenzoic acid.
Purpose
Used in the synthesis of medicines, insecticides, and fungicides
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