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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 Weight:
130.09300000000002 g/mol
Names and Synonyms:
3,4-Difluorophenol
4,5-Difluorophenol
3,4-Difluorophenol
Phenol, 3,4-difluoro-
Identifiers:
SMILES:
Oc1ccc(F)c(F)c1
InChI:
InChI=1S/C6H4F2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.09300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.023021188 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6703999999999999 | RDKit |
| molecular_mass | 130.09 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=C(O)C=C1F None | Legacy Database |
| cas-inchi | InChI=1S/C6H4F2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H None | Legacy Database |
| cas-inchi-key | InChIKey=BNPWVUJOPCGHIK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3,4-Difluorophenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.022799999999997 | RDKit |
