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Molecule
Benzoic Acid, 4-Fluoro-2-Hydroxy-, Methyl Ester
CAS: 392-04-1 · C8H7FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 392-04-1
- Molecular Formula
- C8H7FO3
- Molecular Mass
- 170.14 g/mol
Identifiers
CAS Registry Number
392-04-1
SMILES
COC(=O)c1ccc(F)cc1O
InChI Key
WPWUDDDJTIZBGL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
Names and Synonyms
- Benzoic Acid, 4-Fluoro-2-Hydroxy-, Methyl Ester Synonym
- Benzoic acid, 4-fluoro-2-hydroxy-, methyl ester Synonym
- Salicylic acid, 4-fluoro-, methyl ester Synonym
- Methyl 4-fluoro-2-hydroxybenzoate Synonym
- 4-Fluoro-2-hydroxybenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.14 g/mol | CAS Common Chemistry |
| 170.13899999999998 g/mol | RDKit | |
| 170.139 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(F)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPWUDDDJTIZBGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-fluoro-2-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.3178999999999998 | RDKit |
| 1.3179 | RDKit | |
| Molar Refractivity | 39.40430000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.037922304 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 = 170.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO3.
