Back to Search
2-(Trifluoromethyl)Benzenemethanol
CAS: 346-06-5 | C8H7F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
346-06-5
Molecular Formula:
C8H7F3O
Molecular Mass:
176.14 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Benzenemethanol
Benzenemethanol, 2-(trifluoromethyl)-
Benzyl alcohol, o-(trifluoromethyl)-
2-(Trifluoromethyl)benzenemethanol
o-(Trifluoromethyl)benzyl alcohol
2-(Trifluoromethyl)benzyl alcohol
2-Trifluorobenzyl alcohol
(2-Trifluoromethylphenyl)methanol
Identifiers:
SMILES:
OCc1ccccc1C(F)(F)F
InChI:
InChI=1S/C8H7F3O/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4,12H,5H2
Key Properties
Boiling Point
82-83 °C @ Press: 3.5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.14 g/mol | CAS Common Chemistry |
| 176.13699999999994 g/mol | RDKit | |
| 176.044899504 g/mol | RDKit | |
| Boiling Point | 82-83 °C @ Press: 3.5 Torr | CAS Common Chemistry |
| 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 | RDKit |
