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Molecule
2-Fluoro-4-Hydroxybenzoic Acid
CAS: 65145-13-3 · C7H5FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65145-13-3
- Molecular Formula
- C7H5FO3
- Molecular Mass
- 156.11 g/mol
Identifiers
CAS Registry Number
65145-13-3
SMILES
O=C(O)c1ccc(O)cc1F
InChI Key
NXWTWYULZRDBSA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)
Names and Synonyms
- 2-Fluoro-4-Hydroxybenzoic Acid Synonym
- Benzoic acid, 2-fluoro-4-hydroxy- Synonym
- 2-Fluoro-4-hydroxybenzoic acid Synonym
- 4-Hydroxy-2-fluorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.11 g/mol | CAS Common Chemistry |
| 156.11199999999997 g/mol | RDKit | |
| 156.112 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(O)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NXWTWYULZRDBSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-202 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 2-Fluoro-4-hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.2294999999999998 | RDKit |
| 1.2295 | RDKit | |
| Molar Refractivity | 35.024100000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 156.02227224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 156.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5FO3.
