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Molecule
2-(Trifluoromethyl)Benzeneethanol
CAS: 94022-96-5 · C9H9F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94022-96-5
- Molecular Formula
- C9H9F3O
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
94022-96-5
SMILES
OCCc1ccccc1C(F)(F)F
InChI Key
DBKIEXOOUXQPGC-UHFFFAOYSA-N
InChI
InChI=1S/C9H9F3O/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4,13H,5-6H2
Names and Synonyms
- 2-(Trifluoromethyl)Benzeneethanol Systematic Name
- Benzeneethanol, 2-(trifluoromethyl)- Synonym
- 2-(Trifluoromethyl)benzeneethanol Synonym
- 2-(2-Trifluoromethylphenyl)ethanol Synonym
- 2-(Trifluoromethyl)phenethyl alcohol Synonym
- 2-[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=CC1CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F3O/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4,13H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DBKIEXOOUXQPGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.2401999999999997 | RDKit |
| 2.2402 | RDKit | |
| Molar Refractivity | 42.23380000000002 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
