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4-(Trifluoromethyl)Benzenemethanol
CAS: 349-95-1 | C8H7F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
349-95-1
Molecular Formula:
C8H7F3O
Molecular Mass:
176.14 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Benzenemethanol
Benzenemethanol, 4-(trifluoromethyl)-
Benzyl alcohol, p-(trifluoromethyl)-
4-(Trifluoromethyl)benzenemethanol
p-(Trifluoromethyl)benzyl alcohol
4-(Trifluoromethyl)benzyl alcohol
(4-Trifluoromethylphenyl)methanol
p-(Trifluoromethyl)phenylmethanol
Identifiers:
SMILES:
OCc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
Key Properties
Boiling Point
78.5-80 °C @ Press: 4 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 |
| 176.137 g/mol | RDKit | |
| 176.044899504 g/mol | RDKit | |
| Boiling Point | 78.5-80 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MOOUWXDQAUXZRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(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 |
