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Molecule
Methyl Β-Oxo-2-(Trifluoromethyl)Benzenepropanoate
CAS: 212755-77-6 · C11H9F3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 212755-77-6
- Molecular Formula
- C11H9F3O3
- Molecular Mass
- 246.18 g/mol
Identifiers
CAS Registry Number
212755-77-6
SMILES
COC(=O)CC(=O)c1ccccc1C(F)(F)F
InChI Key
CPAGQMQGVDEFOB-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3
Names and Synonyms
- Methyl Β-Oxo-2-(Trifluoromethyl)Benzenepropanoate Synonym
- Benzenepropanoic acid, β-oxo-2-(trifluoromethyl)-, methyl ester Synonym
- Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate Synonym
- Methyl 2-[2-(trifluoromethyl)benzoyl]acetate Synonym
- Methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]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(OC)CC(=O)C=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-4-2-3-5-8(7)11(12,13)14/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CPAGQMQGVDEFOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 |
| 43.37 Ų | RDKit | |
| LogP | 2.451200000000001 | RDKit |
| 2.4512 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 52.40750000000001 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 246.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9F3O3.
