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2,4,6-Trifluorophenol
CAS: 2268-17-9 | C6H3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2268-17-9
Molecular Formula:
C6H3F3O
Molecular Mass:
148.08 g/mol
Names and Synonyms:
2,4,6-Trifluorophenol
Phenol, 2,4,6-trifluoro-
2,4,6-Trifluorophenol
Identifiers:
SMILES:
Oc1c(F)cc(F)cc1F
InChI:
InChI=1S/C6H3F3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
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 | 148.08 g/mol | CAS Common Chemistry |
| 148.08299999999997 g/mol | RDKit | |
| 148.013599376 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(F)C(O)=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=QQFWMPUXPLBWTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,6-Trifluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.8094999999999999 | RDKit |
| Molar Refractivity | 27.9808 | RDKit |
