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1-(2-(Trifluoromethyl)Phenyl)Ethanol
CAS: 79756-81-3 | C9H9F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79756-81-3
Molecular Formula:
C9H9F3O
Molecular Mass:
190.16 g/mol
Names and Synonyms:
1-(2-(Trifluoromethyl)Phenyl)Ethanol
Benzenemethanol, α-methyl-2-(trifluoromethyl)-
Benzyl alcohol, α-methyl-o-(trifluoromethyl)-
α-Methyl-2-(trifluoromethyl)benzenemethanol
1-(2-(Trifluoromethyl)phenyl)ethanol
1-[2-(Trifluoromethyl)phenyl]ethan-1-ol
Identifiers:
SMILES:
CC(O)c1ccccc1C(F)(F)F
InChI:
InChI=1S/C9H9F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-6,13H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 190.16 g/mol | CAS Common Chemistry |
| 190.16399999999993 g/mol | RDKit | |
| 190.060549568 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-6,13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGHBIJJTMFYTPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2-(Trifluoromethyl)phenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.758700000000001 | RDKit |
| Molar Refractivity | 42.077800000000025 | RDKit |
