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Molecule
2,6-Difluorophenol
CAS: 28177-48-2 · C6H4F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28177-48-2
- Molecular Formula
- C6H4F2O
- Molecular Mass
- 130.09 g/mol
Identifiers
CAS Registry Number
28177-48-2
SMILES
Oc1c(F)cccc1F
InChI Key
CKKOVFGIBXCEIJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
Names and Synonyms
- 2,6-Difluorophenol Systematic Name
- Phenol, 2,6-difluoro- Synonym
- 2,6-Difluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.09 g/mol | CAS Common Chemistry |
| 130.09299999999996 g/mol | RDKit | |
| 130.093 g/mol | RDKit | |
| Boiling Point | 59-61 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(F)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=CKKOVFGIBXCEIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-41 °C | CAS Common Chemistry |
| Name | 2,6-Difluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.6704 | RDKit |
| 1.56 | chempirical lib | |
| Molar Refractivity | 28.022799999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 130.023021188 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 130.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4F2O.
