Back to Search
3,4,5-Trifluorophenol
CAS: 99627-05-1 | C6H3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99627-05-1
Molecular Formula:
C6H3F3O
Molecular Mass:
148.08 g/mol
Names and Synonyms:
3,4,5-Trifluorophenol
Phenol, 3,4,5-trifluoro-
3,4,5-Trifluorophenol
Identifiers:
SMILES:
Oc1cc(F)c(F)c(F)c1
InChI:
InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/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 |
| 148.083 g/mol | RDKit | |
| 148.013599376 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(O)C=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H | CAS Common Chemistry |
| InChI Key | InChIKey=ZRTWIJKGTUGZJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4,5-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 | 1.8094999999999997 | RDKit |
| Molar Refractivity | 27.9808 | RDKit |
