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Molecule
3-(Trifluoromethyl)Benzenemethanol
CAS: 349-75-7 · C8H7F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 349-75-7
- Molecular Formula
- C8H7F3O
- Molecular Mass
- 176.14 g/mol
Identifiers
CAS Registry Number
349-75-7
SMILES
OCc1cccc(C(F)(F)F)c1
InChI Key
BXEHKCUWIODEDE-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
Names and Synonyms
- 3-(Trifluoromethyl)Benzenemethanol Synonym
- Benzenemethanol, 3-(trifluoromethyl)- Synonym
- Benzyl alcohol, m-(trifluoromethyl)- Synonym
- 3-(Trifluoromethyl)benzenemethanol Synonym
- m-(Trifluoromethyl)benzyl alcohol Synonym
- 3-Hydroxymethylbenzyltrifluoride Synonym
- 3-Trifluoromethylbenzyl alcohol Synonym
- 3-Trifluorobenzyl alcohol Synonym
- (3-Trifluoromethylphenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.14 g/mol | CAS Common Chemistry |
| 176.13699999999997 g/mol | RDKit | |
| 176.137 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2850 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 68 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BXEHKCUWIODEDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 176.14 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3O.
