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Molecule
Methyl 4-Fluoro-Β-Oxobenzenepropanoate
CAS: 63131-29-3 · C10H9FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63131-29-3
- Molecular Formula
- C10H9FO3
- Molecular Mass
- 196.18 g/mol
Identifiers
CAS Registry Number
63131-29-3
SMILES
COC(=O)CC(=O)c1ccc(F)cc1
InChI Key
HGLVYXXPRSNKQN-UHFFFAOYSA-N
InChI
InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
Names and Synonyms
- Methyl 4-Fluoro-Β-Oxobenzenepropanoate Common Name
- Benzenepropanoic acid, 4-fluoro-β-oxo-, methyl ester Synonym
- Methyl 4-fluoro-β-oxobenzenepropanoate Synonym
- Methyl (4-fluorobenzoyl)acetate Synonym
- Methyl (p-fluorobenzoyl)acetate Synonym
- 3-(4-Fluorophenyl)-3-oxo-propionic acid methyl ester Synonym
- Methyl 2-(4-fluorobenzoyl)acetate Synonym
- 4-Fluoro-β-oxobenzenepropanoic acid methyl ester Synonym
- Methyl 3-(4-fluorophenyl)-3-oxopropanoate Synonym
- Methyl 3-(4-fluorophenyl)-3-oxopropionate Synonym
- 3-Oxo-3-(4-fluorophenyl)propionic acid methyl ester Synonym
- Methyl 3-oxo-3-(4-fluorophenyl)propanoate Synonym
- 3-(4-Fluorophenyl)-3-oxopropanoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.18 g/mol | CAS Common Chemistry |
| 196.177 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(=O)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HGLVYXXPRSNKQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-fluoro-β-oxobenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 1.5715 | RDKit |
| 1.65 | chempirical lib | |
| Molar Refractivity | 47.36350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 196.053572368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 196.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9FO3.
