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2-(Trifluoromethyl)Phenol
CAS: 444-30-4 | C7H5F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
444-30-4
Molecular Formula:
C7H5F3O
Molecular Mass:
162.11 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Phenol
Phenol, 2-(trifluoromethyl)-
o-Cresol, α,α,α-trifluoro-
2-(Trifluoromethyl)phenol
o-Hydroxybenzotrifluoride
o-(Trifluoromethyl)phenol
α,α,α-Trifluoro-o-cresol
o-α,α,α-Trifluorocresol
NSC 88333
2-Hydroxybenzotrifluoride
Identifiers:
SMILES:
Oc1ccccc1C(F)(F)F
InChI:
InChI=1S/C7H5F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
Key Properties
Boiling Point
147.5 °C
CAS Common Chemistry
Melting Point
45.5 °C
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 | 162.11 g/mol | CAS Common Chemistry |
| 162.10999999999999 g/mol | RDKit | |
| 162.02924944 g/mol | RDKit | |
| Boiling Point | 147.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H | CAS Common Chemistry |
| InChI Key | InChIKey=ZOQOPXVJANRGJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.4110000000000005 | RDKit |
| Molar Refractivity | 33.1088 | RDKit |
