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Molecule
Α-Methyl-4-(Trifluoromethyl)Benzenemethanol
CAS: 1737-26-4 · C9H9F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1737-26-4
- Molecular Formula
- C9H9F3O
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
1737-26-4
SMILES
CC(O)c1ccc(C(F)(F)F)cc1
InChI Key
YMXIDIAEXNLCFT-UHFFFAOYSA-N
InChI
InChI=1S/C9H9F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6,13H,1H3
Names and Synonyms
- Α-Methyl-4-(Trifluoromethyl)Benzenemethanol Synonym
- Benzenemethanol, α-methyl-4-(trifluoromethyl)- Synonym
- Benzyl alcohol, α-methyl-p-(trifluoromethyl)- Synonym
- α-Methyl-4-(trifluoromethyl)benzenemethanol Synonym
- 1-(4-Trifluoromethylphenyl)ethanol Synonym
- α-Methyl-p-(trifluoromethyl)benzyl alcohol Synonym
- 1-(1-Hydroxyethyl)-4-trifluoromethylbenzene Synonym
- 4-Trifluoromethyl-α-methylbenzenemethanol Synonym
- 1-(p-Trifluoromethylphenyl)ethanol Synonym
- α-Methyl-4-trifluoromethylbenzenemethanol Synonym
- (±)-1-(p-Trifluoromethylphenyl)ethanol Synonym
- 1-[4-(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 |
| 190.164 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=C1)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6,13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YMXIDIAEXNLCFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Methyl-4-(trifluoromethyl)benzenemethanol | 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 |
| Boiling Point | 116-118 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 190.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9F3O.
