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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
Names and Synonyms:
2,3,5,6-Tetrafluorophenol
Phenol, 2,3,5,6-tetrafluoro-
2,3,5,6-Tetrafluorophenol
1,2,4,5-Tetrafluoro-3-hydroxybenzene
NSC 88309
Identifiers:
SMILES:
Oc1c(F)c(F)cc(F)c1F
InChI:
InChI=1S/C6H2F4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H
Key Properties
Boiling Point
140 °C
CAS Common Chemistry
Melting Point
38 °C
CAS Common Chemistry
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 | 166.07 g/mol | CAS Common Chemistry |
| 166.07299999999998 g/mol | RDKit | |
| 166.004177564 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 |
| Molar Refractivity | 27.938800000000004 | RDKit |
