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| CAS No.: | 340-05-6 |
|---|---|
| Name: | 1-Phenyl-2,2,2-trifluoroethanol |
| Molecular Structure: | |
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| Formula: | C8H7F3O |
| Molecular Weight: | 176.138 |
| Synonyms: | Benzenemethanol, a-(trifluoromethyl)-;Benzyl alcohol, α-(trifluoromethyl)- (6CI);2,2,2-Trifluoro-1-phenylethanol;2,2,2-Trifluorophenylethanol;NSC 20214;α-(Trifluoromethyl)benzenemethanol;α-(Trifluoromethyl)benzyl alcohol;β,β,β-Trifluoro-α-hydroxyethylbenzene; |
| EINECS: | 206-429-1 |
| Density: | 1.286 g/cm3 |
| Melting Point: | 74.3-75.2 °C |
| Boiling Point: | 189.7 °C at 760 mmHg |
| Flash Point: | 84.4 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 20.23000 |
| LogP: | 2.28230 |
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Specification
The 1-Phenyl-2,2,2-trifluoroethanol, with the CAS registry number 340-05-6, is also known as α-(Trifluoromethyl)benzyl alcohol. It belongs to the product category of Benzene series. Its EINECS number is 206-429-1. This chemical's molecular formula is C8H7F3O and molecular weight is 176.14. What's more, its systematic name is 2,2,2-trifluoro-1-phenylethanol.
Physical properties of 1-Phenyl-2,2,2-trifluoroethanol are: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/BCF (pH 5.5): 20.54; (5)ACD/KOC (pH 5.5): 302.78; (6)#H bond acceptors: 1; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 9.23 Å2; (10)Index of Refraction: 1.464; (11)Molar Refractivity: 37.79 cm3; (12)Molar Volume: 136.8 cm3; (13)Surface Tension: 30.9 dyne/cm; (14)Density: 1.286 g/cm3; (15)Flash Point: 84.4 °C; (16)Enthalpy of Vaporization: 45.03 kJ/mol; (17)Boiling Point: 189.7 °C at 760 mmHg; (18)Vapour Pressure: 0.357 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,2,2-trifluoro-1-phenyl-ethanone at the temperature of 20 °C. This reaction will need reagent polymethylhydrosiloxane, N,N'-dibenzylethylene diamine and solvent methanol, toluene with the reaction time of 1 hour. This reaction will also need catalyst diethyl zinc. The yield is about 99%.
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Uses of 1-Phenyl-2,2,2-trifluoroethanol: it can be used to produce 2-(2',5'-difluorophenyl)-1,1,1-trifluoro-2-phenylethane at the temperature of 50 - 60 °C. It will need reagent AlCl3 with the reaction time of 5 hours. The yield is about 41%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(O)c1ccccc1
(2)InChI: InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
(3)InChIKey: VNOMEAQPOMDWSR-UHFFFAOYSA-N