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Molecule
Benzoic Acid, 4-Fluoro-2-Methoxy-, Methyl Ester
CAS: 204707-42-6 · C9H9FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 204707-42-6
- Molecular Formula
- C9H9FO3
- Molecular Mass
- 184.17 g/mol
Identifiers
CAS Registry Number
204707-42-6
SMILES
COC(=O)c1ccc(F)cc1OC
InChI Key
LJUAEPNTXDJBRX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3
Names and Synonyms
- Benzoic Acid, 4-Fluoro-2-Methoxy-, Methyl Ester Synonym
- Benzoic acid, 4-fluoro-2-methoxy-, methyl ester Synonym
- Methyl 4-fluoro-2-methoxybenzoate Synonym
- Methyl 2-methoxy-4-fluorobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.17 g/mol | CAS Common Chemistry |
| 184.16599999999997 g/mol | RDKit | |
| 184.166 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(F)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJUAEPNTXDJBRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-fluoro-2-methoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.6208999999999998 | RDKit |
| 1.6209 | RDKit | |
| 1.56 | chempirical lib | |
| Molar Refractivity | 44.29150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 184.053572368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 184.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO3.
