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Ethyl 2,4,5-Trifluoro-Β-Oxobenzenepropanoate
CAS: 98349-24-7 | C11H9F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98349-24-7
Molecular Formula:
C11H9F3O3
Molecular Mass:
246.18 g/mol
Names and Synonyms:
Ethyl 2,4,5-Trifluoro-Β-Oxobenzenepropanoate
Benzenepropanoic acid, 2,4,5-trifluoro-β-oxo-, ethyl ester
Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate
Ethyl 2,4,5-trifluorobenzoylacetate
3-Oxo-3-(2,4,5-trifluorophenyl)propionic acid ethyl ester
2,4,5-trifluoro-β-oxobenzenepropanoic acid ethyl ester
Ethyl 2,4,5-Trifluoro-β-oxobenzenepropanoate
Ethyl 3-oxo-3-(2,4,5-trifluorophenyl)propanoate
Identifiers:
SMILES:
CCOC(=O)CC(=O)c1cc(F)c(F)cc1F
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
Key Properties
Boiling Point
92 °C @ Press: 0.08 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.18 g/mol | CAS Common Chemistry |
| 246.18399999999997 g/mol | RDKit | |
| 246.050378808 g/mol | RDKit | |
| Boiling Point | 92 °C @ Press: 0.08 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.2398 | RDKit |
| Molar Refractivity | 51.89650000000001 | RDKit |
