m-Trifluoromethylphenol m-Hydroxybenzotrifluoride
Structural formula
| Business number | 02DJ |
|---|---|
| Molecular formula | C7H5F3O |
| Molecular weight | 162.11 |
| label |
α,α,α-trifluororesorcresol, 3-(Trifluoromethyl)phenol, m-Hydroxytrifluorotoluene, α,α,α-Trifluoro-m-cresol, m-Trifluoromethylphenol, 3-Trifluoromethylphenol |
Numbering system
CAS number:98-17-9
MDL number:MFCD00002299
EINECS number:202-645-5
RTECS number:GP3510000
BRN number:2045663
PubChem number:24879020
Physical property data
1. Properties: light yellow oily liquid.
2. Density (g/mL, 25℃): 1.333
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): -2
5. Boiling point (ºC, normal pressure): 178-179
6. Boiling point (ºC, kPa): Undetermined
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7. Refractive index: 1.458
8. Flash point (ºC): 73
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, 40ºC): 0.56
12. Saturated vapor pressure (kPa, 20ºC ): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical Pressure (KPa): Undetermined
16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Easily soluble in ethanol, benzene, ether and other organic solvents, difficult to dissolve in Water is irritating.
Toxicological data
Acute toxicity: rat intravenous injection LD50: 57mg/kg;
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 33.11
2. Molar volume (cm3/mol): 121.3
3. Isotonic specific volume (90.2K ): 279.4
4. Surface tension (dyne/cm): 28.1
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 13.12
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: 4
4. Number of rotatable chemical bonds: 0
5. Number of tautomersAmount: 3
6. Topological molecule polar surface area 20.2
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 132
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain Number of atomic stereocenters: 0
13. Determined number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15 .Number of covalent bond units: 1
Properties and stability
Avoid contact with oxidants and acidic substances.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants and acidic substances, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
None
Purpose
Used as pesticide, pharmaceutical and dye intermediates.
