Back to Search
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
Names and Synonyms:
Methyl 4-Fluoro-Β-Oxobenzenepropanoate
Benzenepropanoic acid, 4-fluoro-β-oxo-, methyl ester
Methyl 4-fluoro-β-oxobenzenepropanoate
Methyl (4-fluorobenzoyl)acetate
Methyl (p-fluorobenzoyl)acetate
3-(4-Fluorophenyl)-3-oxo-propionic acid methyl ester
Methyl 2-(4-fluorobenzoyl)acetate
4-Fluoro-β-oxobenzenepropanoic acid methyl ester
Methyl 3-(4-fluorophenyl)-3-oxopropanoate
Methyl 3-(4-fluorophenyl)-3-oxopropionate
3-Oxo-3-(4-fluorophenyl)propionic acid methyl ester
Methyl 3-oxo-3-(4-fluorophenyl)propanoate
3-(4-Fluorophenyl)-3-oxopropanoic acid methyl ester
Identifiers:
SMILES:
COC(=O)CC(=O)c1ccc(F)cc1
InChI:
InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.18 g/mol | CAS Common Chemistry |
| 196.177 g/mol | RDKit | |
| 196.053572368 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 |
| LogP | 1.5715 | RDKit |
| Molar Refractivity | 47.36350000000002 | RDKit |
