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Molecule
3-Fluoro-1,2-Benzenediol
CAS: 363-52-0 · C6H5FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 363-52-0
- Molecular Formula
- C6H5FO2
- Molecular Mass
- 128.10 g/mol
Identifiers
CAS Registry Number
363-52-0
SMILES
Oc1cccc(F)c1O
InChI Key
DXOSJQLIRGXWCF-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
Names and Synonyms
- 3-Fluoro-1,2-Benzenediol Systematic Name
- 1,2-Benzenediol, 3-fluoro- Synonym
- Pyrocatechol, 3-fluoro- Synonym
- 3-Fluoro-1,2-benzenediol Synonym
- 3-Fluorocatechol Synonym
- 3-Fluoro-2-hydroxyphenol Synonym
- 1,2-Dihydroxy-3-fluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.10 g/mol | CAS Common Chemistry |
| 128.102 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H | CAS Common Chemistry |
| InChI Key | InChIKey=DXOSJQLIRGXWCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-71.5 °C | CAS Common Chemistry |
| Name | 3-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 128.02735762 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
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.
External Resources
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MW = 128.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5FO2.
