Back to Search
Molecule
3-Fluoro-2-Methoxybenzoic Acid
CAS: 106428-05-1 · C8H7FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106428-05-1
- Molecular Formula
- C8H7FO3
- Molecular Mass
- 170.14 g/mol
Identifiers
CAS Registry Number
106428-05-1
SMILES
COc1c(F)cccc1C(=O)O
InChI Key
MEOOXZGGYVXUSG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 3-Fluoro-2-Methoxybenzoic Acid Synonym
- Benzoic acid, 3-fluoro-2-methoxy- Synonym
- 3-Fluoro-2-methoxybenzoic acid 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 | |
| InChI | InChI=1S/C8H7FO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=C(F)C1OC | CAS Common Chemistry |
| InChI Key | InChIKey=MEOOXZGGYVXUSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-2-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
Convert
Quick conversion
MW = 170.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO3.
