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Molecule
3-Fluoro-4-Methoxybenzoic Acid
CAS: 403-20-3 · C8H7FO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 403-20-3
- Molecular Formula
- C8H7FO3
- Molecular Mass
- 170.14 g/mol
Identifiers
CAS Registry Number
403-20-3
SMILES
COc1ccc(C(=O)O)cc1F
InChI Key
HYNNNQDQEORWEU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 3-Fluoro-4-Methoxybenzoic Acid Synonym
- Benzoic acid, 3-fluoro-4-methoxy- Synonym
- p-Anisic acid, 3-fluoro- Synonym
- 3-Fluoro-4-methoxybenzoic acid Synonym
- 4-Methoxy-3-fluorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 208-210 °C | CAS Common Chemistry |
| Molecular Mass | 170.14 g/mol | CAS Common Chemistry |
| 170.13899999999998 g/mol | RDKit | |
| 170.139 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OC)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HYNNNQDQEORWEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-4-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.5325 | RDKit |
| Molar Refractivity | 39.91130000000001 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.
