Back to Search
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 Weight:
148.08299999999997 g/mol
Names and Synonyms:
2,4,6-Trifluorophenol
2,4,6-Trifluorophenol
Phenol, 2,4,6-trifluoro-
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.08299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.013599376 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8094999999999999 | RDKit |
| molecular_mass | 148.08 g/mol | Legacy Database |
| cas-canonical-smile | FC=1C=C(F)C(O)=C(F)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H3F3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H None | Legacy Database |
| cas-inchi-key | InChIKey=QQFWMPUXPLBWTG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,4,6-Trifluorophenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.9808 | RDKit |
