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Molecule
β,β,β-Trifluoro-α-hydroxyethylbenzene
CAS: 340-04-5 · C8H7F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 340-04-5
- Molecular Formula
- C8H7F3O
- Molecular Mass
- 176.14 g/mol
Identifiers
CAS Registry Number
340-04-5
SMILES
OC(c1ccccc1)C(F)(F)F
InChI Key
VNOMEAQPOMDWSR-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7,12H
Names and Synonyms
- β,β,β-Trifluoro-α-hydroxyethylbenzene Synonym
- NSC 20214 Synonym
- 2,2,2-Trifluoro-1-Phenylethanol Synonym
- Benzenemethanol, α-(trifluoromethyl)- Synonym
- Benzyl alcohol, α-(trifluoromethyl)-, (±)- Synonym
- Benzenemethanol, α-(trifluoromethyl)-, (±)- Synonym
- Benzyl alcohol, α-(trifluoromethyl)- Synonym
- α-(Trifluoromethyl)benzenemethanol Synonym
- (±)-1-Phenyl-2,2,2-trifluoroethanol Synonym
- (±)-2,2,2-Trifluoro-1-phenylethanol Synonym
- α-(Trifluoromethyl)benzyl alcohol Synonym
- 2,2,2-Trifluoro-1-phenylethanol Synonym
- 2,2,2-Trifluorophenylethanol Synonym
- 1-Phenyl-2,2,2-trifluoroethanol Synonym
- (±)-α-(Trifluoromethyl) benzyl alcohol Synonym
- (±)-1-Phenyl-2-trifluoroethanol Synonym
- 2,2,2-Trifluoro-1-phenylethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.14 g/mol | CAS Common Chemistry |
| 176.13699999999994 g/mol | RDKit | |
| 176.137 g/mol | RDKit | |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=VNOMEAQPOMDWSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74.3-75.2 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 176.044899504 g/mol | RDKit |
| Boiling Point | 125-127 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 176.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3O.
