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Molecule
2,3,5,6-Tetrafluorophenol
CAS: 769-39-1 · C6H2F4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 769-39-1
- Molecular Formula
- C6H2F4O
- Molecular Mass
- 166.07 g/mol
Identifiers
CAS Registry Number
769-39-1
SMILES
Oc1c(F)c(F)cc(F)c1F
InChI Key
PBYIIRLNRCVTMQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
Names and Synonyms
- 2,3,5,6-Tetrafluorophenol Synonym
- Phenol, 2,3,5,6-tetrafluoro- Synonym
- 2,3,5,6-Tetrafluorophenol Synonym
- 1,2,4,5-Tetrafluoro-3-hydroxybenzene Synonym
- NSC 88309 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.07 g/mol | CAS Common Chemistry |
| 166.07299999999998 g/mol | RDKit | |
| 166.073 g/mol | RDKit | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | FC=1C=C(F)C(F)=C(O)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H | CAS Common Chemistry |
| InChI Key | InChIKey=PBYIIRLNRCVTMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 2,3,5,6-Tetrafluorophenol | 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 | 1.9485999999999997 | RDKit |
| 1.9486 | RDKit | |
| 2.14 | chempirical lib | |
| Molar Refractivity | 27.938800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.004177564 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 = 166.07 g/mol. Edit any field — others recompute live.
