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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
Names and Synonyms:
Ethyl 2,3,4,5-Tetrafluoro-Β-Oxobenzenepropanoate
Benzenepropanoic acid, 2,3,4,5-tetrafluoro-β-oxo-, ethyl ester
Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropanoate
Ethyl α-(2,3,4,5-tetrafluorobenzoyl)acetate
Ethyl 2,3,4,5-tetrafluorobenzoylacetate
Ethyl 2,3,4,5-tetrafluoro-β-oxobenzenepropionate
Ethyl 2-(2,3,4,5-tetrafluorobenzoyl)acetate
3-Oxo-3-(2,3,4,5-tetrafluorophenyl)propionic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(=O)c1cc(F)c(F)c(F)c1F
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
Key Properties
Boiling Point
100 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
268-269 °C @ Solvent: 1,4-Dioxane
CAS Common Chemistry
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 | 264.17 g/mol | CAS Common Chemistry |
| 264.174 g/mol | RDKit | |
| 264.04095699600003 g/mol | RDKit | |
| Boiling Point | 100 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.3789000000000007 | RDKit |
| Molar Refractivity | 51.8545 | RDKit |
