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Molecule
3,4,5-Trifluorophenol
CAS: 99627-05-1 · C6H3F3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99627-05-1
- Molecular Formula
- C6H3F3O
- Molecular Mass
- 148.08 g/mol
Identifiers
CAS Registry Number
99627-05-1
SMILES
Oc1cc(F)c(F)c(F)c1
InChI Key
ZRTWIJKGTUGZJY-UHFFFAOYSA-N
InChI
InChI=1S/C6H3F3O/c7-4-1-3(10)2-5(8)6(4)9/h1-2,10H
Names and Synonyms
- 3,4,5-Trifluorophenol Systematic Name
- Phenol, 3,4,5-trifluoro- Synonym
- 3,4,5-Trifluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.08 g/mol | CAS Common Chemistry |
| 148.083 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 |
| 1.8095 | RDKit | |
| 1.85 | chempirical lib | |
| Molar Refractivity | 27.9808 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 148.013599376 g/mol | RDKit |
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
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MW = 148.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3F3O.
