Back to Search
Molecule
3-Fluoro-4-Hydroxybenzoic Acid
CAS: 350-29-8 · C7H5FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 350-29-8
- Molecular Formula
- C7H5FO3
- Molecular Mass
- 156.11 g/mol
Identifiers
CAS Registry Number
350-29-8
SMILES
O=C(O)c1ccc(O)c(F)c1
InChI Key
IUSDEKNMCOUBEE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5FO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
Names and Synonyms
- 3-Fluoro-4-Hydroxybenzoic Acid Synonym
- Benzoic acid, 3-fluoro-4-hydroxy- Synonym
- 3-Fluoro-4-hydroxybenzoic acid Synonym
- 4-Hydroxy-3-fluorobenzoic acid Synonym
- 5-Fluoro-4-hydroxybenzoic 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(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IUSDEKNMCOUBEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3-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
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
Convert
Quick conversion
MW = 156.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5FO3.
