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Molecule
3-Fluorophenol
CAS: 372-20-3 · C6H5FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 372-20-3
- Molecular Formula
- C6H5FO
- Molecular Mass
- 112.10 g/mol
Identifiers
CAS Registry Number
372-20-3
SMILES
Oc1cccc(F)c1
InChI Key
SJTBRFHBXDZMPS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H
Names and Synonyms
- 3-Fluorophenol Synonym
- Phenol, 3-fluoro- Synonym
- Phenol, m-fluoro- Synonym
- 3-Fluorophenol Synonym
- m-Fluorophenol Synonym
- NSC 87078 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.10 g/mol | CAS Common Chemistry |
| 112.103 g/mol | RDKit | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H | CAS Common Chemistry |
| InChI Key | InChIKey=SJTBRFHBXDZMPS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 13.7 °C | CAS Common Chemistry |
| Name | 3-Fluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.5312999999999999 | RDKit |
| 1.5313 | RDKit | |
| Molar Refractivity | 28.064799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.032443 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 112.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5FO.
