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Molecule
1-(2-(Trifluoromethyl)Phenyl)Ethanol
CAS: 79756-81-3 · C9H9F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79756-81-3
- Molecular Formula
- C9H9F3O
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
79756-81-3
SMILES
CC(O)c1ccccc1C(F)(F)F
InChI Key
VGHBIJJTMFYTPY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-6,13H,1H3
Names and Synonyms
- 1-(2-(Trifluoromethyl)Phenyl)Ethanol Systematic Name
- Benzenemethanol, α-methyl-2-(trifluoromethyl)- Synonym
- Benzyl alcohol, α-methyl-o-(trifluoromethyl)- Synonym
- α-Methyl-2-(trifluoromethyl)benzenemethanol Synonym
- 1-(2-(Trifluoromethyl)phenyl)ethanol Synonym
- 1-[2-(Trifluoromethyl)phenyl]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.16 g/mol | CAS Common Chemistry |
| 190.16399999999993 g/mol | RDKit | |
| 190.164 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 |
| 2.7587 | RDKit | |
| 3.02 | chempirical lib | |
| Molar Refractivity | 42.077800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 190.060549568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 190.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9F3O.
