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(+)-2,2,2-Trifluoro-1-Phenylethanol
CAS: 340-06-7 | C8H7F3O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
340-06-7
Molecular Formula:
C8H7F3O
Molecular Mass:
176.14 g/mol
Names and Synonyms:
(+)-2,2,2-Trifluoro-1-Phenylethanol
Benzenemethanol, α-(trifluoromethyl)-, (αS)-
Benzyl alcohol, α-(trifluoromethyl)-, (S)-(+)-
Benzenemethanol, α-(trifluoromethyl)-, (S)-
(αS)-α-(Trifluoromethyl)benzenemethanol
(S)-(+)-2,2,2-Trifluoro-1-phenylethanol
(+)-1-Phenyl-2,2,2-trifluoroethanol
(+)-2,2,2-Trifluoro-1-phenylethanol
(+)-α-(Trifluoromethyl) benzyl alcohol
(S)-α-(Trifluoromethyl)benzyl alcohol
(S)-1-Phenyl-2,2,2-trifluoroethanol
(1S)-2,2,2-Trifluoro-1-phenylethan-1-ol
(S)-(+)-1-Phenyl-2,2,2-trifluoroethanol
(1S)-2,2,2-Trifluoro-1-phenylethanol
(S)-(+)-α-(Trifluoromethyl)benzyl alcohol
Identifiers:
SMILES:
O[C@@H](c1ccccc1)C(F)(F)F
InChI:
InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H/t7-/m0/s1
Key Properties
Boiling Point
83-85 °C @ Press: 14 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.14 g/mol | CAS Common Chemistry |
| 176.13699999999994 g/mol | RDKit | |
| 176.044899504 g/mol | RDKit | |
| Boiling Point | 83-85 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VNOMEAQPOMDWSR-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | (+)-2,2,2-Trifluoro-1-phenylethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.2823 | RDKit |
| Molar Refractivity | 37.456800000000015 | RDKit |
