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Molecule
Ethyl 2,3,4,5-Tetrafluoro-Β-Oxobenzenepropanoate
CAS: 94695-50-8 · C11H8F4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94695-50-8
- Molecular Formula
- C11H8F4O3
- Molecular Mass
- 264.17 g/mol
Identifiers
CAS Registry Number
94695-50-8
SMILES
CCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F
InChI Key
KWDVJYLIAJHEOW-UHFFFAOYSA-N
InChI
InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3
Names and Synonyms
- Ethyl 2,3,4,5-Tetrafluoro-Β-Oxobenzenepropanoate Systematic Name
- Benzenepropanoic acid, 2,3,4,5-tetrafluoro-β-oxo-, ethyl ester Synonym
- Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate Synonym
- Ethyl α-(2,3,4,5-tetrafluorobenzoyl)acetate Synonym
- Ethyl 2,3,4,5-tetrafluorobenzoylacetate Synonym
- Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropionate Synonym
- Ethyl 2-(2,3,4,5-tetrafluorobenzoyl)acetate Synonym
- 3-Oxo-3-(2,3,4,5-tetrafluorophenyl)propionic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.17 g/mol | CAS Common Chemistry |
| 264.174 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC(=O)C1=CC(F)=C(F)C(F)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C11H8F4O3/c1-2-18-8(17)4-7(16)5-3-6(12)10(14)11(15)9(5)13/h3H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWDVJYLIAJHEOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268-269 °C @ Solvent: 1,4-Dioxane | CAS Common Chemistry |
| Name | Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.3789000000000007 | RDKit |
| 2.3789 | RDKit | |
| Molar Refractivity | 51.8545 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 264.04095699600003 g/mol | RDKit |
| Boiling Point | 100 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 264.17 g/mol. Edit any field — others recompute live.
