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Molecule
4-Fluoro-2-Hydroxybenzoic Acid
CAS: 345-29-9 · C7H5FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 345-29-9
- Molecular Formula
- C7H5FO3
- Molecular Mass
- 156.11 g/mol
Identifiers
CAS Registry Number
345-29-9
SMILES
O=C(O)c1ccc(F)cc1O
InChI Key
TTZOLDXHOCCNMF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
Names and Synonyms
- 4-Fluoro-2-Hydroxybenzoic Acid Synonym
- Benzoic acid, 4-fluoro-2-hydroxy- Synonym
- Salicylic acid, 4-fluoro- Synonym
- 4-Fluoro-2-hydroxybenzoic acid Synonym
- 4-Fluorosalicylic acid Synonym
- NSC 109099 Synonym
- 4-Fluoro-2-hydroxybenzenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.11 g/mol | CAS Common Chemistry |
| 156.112 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(F)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=TTZOLDXHOCCNMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | 4-Fluoro-2-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
9
8
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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 = 156.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5FO3.
