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Molecule
3-Fluoro-4-Methoxy-Γ-Oxobenzenebutanoic Acid
CAS: 347-63-7 · C11H11FO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 347-63-7
- Molecular Formula
- C11H11FO4
- Molecular Mass
- 226.20 g/mol
Identifiers
CAS Registry Number
347-63-7
SMILES
COc1ccc(C(=O)CCC(=O)O)cc1F
InChI Key
SNRFVYKMDZSFED-UHFFFAOYSA-N
InChI
InChI=1S/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15)
Names and Synonyms
- 3-Fluoro-4-Methoxy-Γ-Oxobenzenebutanoic Acid Synonym
- Benzenebutanoic acid, 3-fluoro-4-methoxy-γ-oxo- Synonym
- Propionic acid, 3-(3-fluoro-p-anisoyl)- Synonym
- 3-Fluoro-4-methoxy-γ-oxobenzenebutanoic acid Synonym
- 3-(3-Fluoro-4-methoxybenzoyl)propionic acid Synonym
- NSC 87577 Synonym
- 3-(4-Methoxy-3-fluorobenzoyl)propanoic acid Synonym
- 4-(3-Fluoro-4-methoxyphenyl)-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.20 g/mol | CAS Common Chemistry |
| 226.20299999999997 g/mol | RDKit | |
| 226.203 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(=O)C1=CC=C(OC)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11FO4/c1-16-10-4-2-7(6-8(10)12)9(13)3-5-11(14)15/h2,4,6H,3,5H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=SNRFVYKMDZSFED-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Fluoro-4-methoxy-γ-oxobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 1.8818000000000001 | RDKit |
| 1.8818 | RDKit | |
| 1.75 | chempirical lib | |
| Molar Refractivity | 54.15230000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 226.064137052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 226.20 g/mol. Edit any field — others recompute live.
