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Methyl Β-Oxo-2-(Trifluoromethyl)Benzenepropanoate
CAS: 212755-77-6 | C11H9F3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
212755-77-6
Molecular Formula:
C11H9F3O3
Molecular Mass:
246.18 g/mol
Names and Synonyms:
Methyl Β-Oxo-2-(Trifluoromethyl)Benzenepropanoate
Benzenepropanoic acid, β-oxo-2-(trifluoromethyl)-, methyl ester
Methyl β-oxo-2-(trifluoromethyl)benzenepropanoate
Methyl 2-[2-(trifluoromethyl)benzoyl]acetate
Methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
Identifiers:
SMILES:
COC(=O)CC(=O)c1ccccc1C(F)(F)F
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
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 | 246.18 g/mol | CAS Common Chemistry |
| 246.18399999999997 g/mol | RDKit | |
| 246.050378808 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 |
| LogP | 2.451200000000001 | RDKit |
| Molar Refractivity | 52.40750000000001 | RDKit |
