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Molecule
3,4-Difluorophenol
CAS: 2713-33-9 · C6H4F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2713-33-9
- Molecular Formula
- C6H4F2O
- Molecular Mass
- 130.09 g/mol
Identifiers
CAS Registry Number
2713-33-9
SMILES
Oc1ccc(F)c(F)c1
InChI Key
BNPWVUJOPCGHIK-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
Names and Synonyms
- 3,4-Difluorophenol Systematic Name
- Phenol, 3,4-difluoro- Synonym
- 3,4-Difluorophenol Synonym
- 4,5-Difluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.09 g/mol | CAS Common Chemistry |
| 130.09300000000002 g/mol | RDKit | |
| 130.093 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(O)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H4F2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=BNPWVUJOPCGHIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-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 | 1.6703999999999999 | RDKit |
| 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.
