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| CAS No.: | 718-64-9 |
|---|---|
| Name: | 1,1,1,3,3,3-HEXAFLUORO-2-PHENYL-2-PROPANOL |
| Molecular Structure: | |
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| Formula: | C9H6F6O |
| Molecular Weight: | 244.136 |
| Synonyms: | Benzylalcohol, α,α-bis(trifluoromethyl)- (6CI,7CI,8CI);(2-Hydroxyhexafluoro-2-propyl)benzene;1,1,1,3,3,3-Hexafluoro-2-phenyl-2-propanol;1,3-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propyl)benzene;Bis(trifluoromethyl)benzyl alcohol;Bis(trifluoromethyl)phenylcarbinol;Hexafluoro-2-phenyl-2-propanol;Hexafluoro-2-phenylisopropanol; |
| EINECS: | 211-943-4 |
| Density: | 1.45 g/mL at 25 °C(lit.) |
| Boiling Point: | 218.4 °C at 760 mmHg |
| Flash Point: | 60 °C |
| Solubility: | 101 mg/L at 25 °C in water |
| Appearance: | colorless liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 1987 |
| PSA: | 20.23000 |
| LogP: | 2.99880 |
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Specification
This chemical is called Benzenemethanol, alpha,alpha-bis(trifluoromethyl)-, and it can also be named as Bis(trifluoromethyl)phenylcarbinol. With the molecular formula of C9H6F6O, its molecular weight is 244.13. The CAS registry number of this chemical is 718-64-9.
Other characteristics of the Benzenemethanol, alpha,alpha-bis(trifluoromethyl)- can be summarised as followings: (1)ACD/LogP: 3.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.78; (4)ACD/LogD (pH 7.4): 3.78; (5)ACD/BCF (pH 5.5): 441.86; (6)ACD/BCF (pH 7.4): 435.07; (7)ACD/KOC (pH 5.5): 2723.17; (8)ACD/KOC (pH 7.4): 2681.34; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 42.45 cm3; (15)Molar Volume: 169.9 cm3; (16)Polarizability: 16.83×10-24cm3; (17)Surface Tension: 24.8 dyne/cm; (18)Density: 1.436 g/cm3; (19)Flash Point: 60 °C; (20)Enthalpy of Vaporization: 48.07 kJ/mol; (21)Boiling Point: 218.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0732 mmHg at 25°C.
Production method of this chemical: The Benzenemethanol, alpha,alpha-bis(trifluoromethyl)- could be obtained by the reactants of 1,1,1,3,3,3-hexafluoro-propan-2-one and benzene. This reaction needs the reagent of AlCl3. The yield is 6 %. In addition, this reaction should be taken for 5 hours at the temperature of 50-54 °C.
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Uses of this chemical: The Cyclohexyl-bis(trifluormethyl)-methanol could be obtained by the reactant of Benzenemethanol, alpha,alpha-bis(trifluoromethyl)-. This reaction needs the reagent of H2, the solvent of trifluoroacetic acid, and the catalyst of Pt.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: FC(F)(F)C(O)(c1ccccc1)C(F)(F)F
2.InChI: InChI=1/C9H6F6O/c10-8(11,12)7(16,9(13,14)15)6-4-2-1-3-5-6/h1-5,16H
3.InChIKey: IZPIZCAYJQCTNG-UHFFFAOYAT