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3-Fluoro-1,2-Benzenediol
CAS: 363-52-0 | C6H5FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
363-52-0
Molecular Formula:
C6H5FO2
Molecular Weight:
128.102 g/mol
Names and Synonyms:
3-Fluoro-1,2-Benzenediol
1,2-Dihydroxy-3-fluorobenzene
3-Fluoro-2-hydroxyphenol
3-Fluorocatechol
3-Fluoro-1,2-benzenediol
Pyrocatechol, 3-fluoro-
1,2-Benzenediol, 3-fluoro-
Identifiers:
SMILES:
Oc1cccc(F)c1O
InChI:
InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
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 | 128.102 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.02735762 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2369 | RDKit |
| molecular_mass | 128.10 g/mol | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(O)=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H None | Legacy Database |
| cas-inchi-key | InChIKey=DXOSJQLIRGXWCF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 71-71.5 °C None | Legacy Database |
| cas-name | 3-Fluoro-1,2-benzenediol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.729599999999994 | RDKit |
