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Molecule
Ethyl 2,4,5-Trifluoro-Β-Oxobenzenepropanoate
CAS: 98349-24-7 · C11H9F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98349-24-7
- Molecular Formula
- C11H9F3O3
- Molecular Mass
- 246.18 g/mol
Identifiers
CAS Registry Number
98349-24-7
SMILES
CCOC(=O)CC(=O)c1cc(F)c(F)cc1F
InChI Key
OTCJYVJORKMTHX-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3
Names and Synonyms
- Ethyl 2,4,5-Trifluoro-Β-Oxobenzenepropanoate Systematic Name
- Benzenepropanoic acid, 2,4,5-trifluoro-β-oxo-, ethyl ester Synonym
- Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate Synonym
- Ethyl 2,4,5-trifluorobenzoylacetate Synonym
- 3-Oxo-3-(2,4,5-trifluorophenyl)propionic acid ethyl ester Synonym
- 2,4,5-trifluoro-β-oxobenzenepropanoic acid ethyl ester Synonym
- Ethyl 2,4,5-Trifluoro-β-oxobenzenepropanoate Synonym
- Ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.18 g/mol | CAS Common Chemistry |
| 246.18399999999997 g/mol | RDKit | |
| 246.184 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC(=O)C1=CC(F)=C(F)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C11H9F3O3/c1-2-17-11(16)5-10(15)6-3-8(13)9(14)4-7(6)12/h3-4H,2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OTCJYVJORKMTHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.2398 | RDKit |
| Molar Refractivity | 51.89650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 246.050378808 g/mol | RDKit |
| Boiling Point | 92 °C @ 0.08 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 246.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9F3O3.
