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4-Fluoro-1,2-Benzenediol
CAS: 367-32-8 | C6H5FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-32-8
Molecular Formula:
C6H5FO2
Molecular Mass:
128.10 g/mol
Names and Synonyms:
4-Fluoro-1,2-Benzenediol
1,2-Benzenediol, 4-fluoro-
Pyrocatechol, 4-fluoro-
4-Fluoro-1,2-benzenediol
4-Fluoropyrocatechol
4-Fluoro-2-hydroxyphenol
Identifiers:
SMILES:
Oc1ccc(F)cc1O
InChI:
InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
Key Properties
Melting Point
90-91 °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 | 128.10 g/mol | CAS Common Chemistry |
| 128.102 g/mol | RDKit | |
| 128.02735762 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=NFWGQJUHSAGJBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-91 °C | CAS Common Chemistry |
| Name | 4-Fluoro-1,2-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.2369 | RDKit |
| Molar Refractivity | 29.729599999999994 | RDKit |
