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Molecule
2-(Trifluoromethyl)Benzenemethanol
CAS: 346-06-5 · C8H7F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 346-06-5
- Molecular Formula
- C8H7F3O
- Molecular Mass
- 176.14 g/mol
Identifiers
CAS Registry Number
346-06-5
SMILES
OCc1ccccc1C(F)(F)F
InChI Key
TWQNSHZTQSLJEE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2
Names and Synonyms
- 2-(Trifluoromethyl)Benzenemethanol Synonym
- Benzenemethanol, 2-(trifluoromethyl)- Synonym
- Benzyl alcohol, o-(trifluoromethyl)- Synonym
- 2-(Trifluoromethyl)benzenemethanol Synonym
- o-(Trifluoromethyl)benzyl alcohol Synonym
- 2-(Trifluoromethyl)benzyl alcohol Synonym
- 2-Trifluorobenzyl alcohol Synonym
- (2-Trifluoromethylphenyl)methanol 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=1C=CC=CC1CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TWQNSHZTQSLJEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzenemethanol | 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 | 2.1977 | RDKit |
| Molar Refractivity | 37.36680000000001 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 | 82-83 °C @ 3.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 176.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3O.
