Back to Search
Molecule
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
Identifiers
CAS Registry Number
349-95-1
SMILES
OCc1ccc(C(F)(F)F)cc1
InChI Key
MOOUWXDQAUXZRG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
Names and Synonyms
- 4-(Trifluoromethyl)Benzenemethanol Synonym
- Benzenemethanol, 4-(trifluoromethyl)- Synonym
- Benzyl alcohol, p-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)benzenemethanol Synonym
- p-(Trifluoromethyl)benzyl alcohol Synonym
- 4-(Trifluoromethyl)benzyl alcohol Synonym
- (4-Trifluoromethylphenyl)methanol Synonym
- p-(Trifluoromethyl)phenylmethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.14 g/mol | CAS Common Chemistry |
| 176.137 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 176.044899504 g/mol | RDKit |
| Boiling Point | 78.5-80 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 176.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7F3O.
