| CAS Number | 142779-90-6 |
| Catalog Number | AG01EJWM(AGN-PC-0PSXTG) |
| Chemical Name | Ethyl 3-oxo-3-phenyl-2-(trifluoromethyl)propanoate |
| IUPAC Name | ethyl 2-benzoyl-3,3,3-trifluoropropanoate |
| InChI | InChI=1S/C12H11F3O3/c1-2-18-11(17)9(12(13,14)15)10(16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3 |
| InChI Key | ACIGNEBKPMVJMT-UHFFFAOYSA-N |
| MDL Number | MFCD22705539 |
| Molecular Formula | C12H11F3O3 |
| Molecular Weight | 260.2091 |
| SMILES | CCOC(C(C(F)(F)F)C(C1=CC=CC=C1)=O)=O |
| Synonyms | 142779-90-6,
ethyl 3-oxo-3-phenyl-2-(trifluoromethyl)propionate,
AKOS018116485,
ethyl 3-oxo-3-phenyl-2-(trifluoromethyl)propanoate,
2-(Trifluoromethyl)-3-oxo-3-phenylpropanoic acid ethyl ester,
|
| Complexity | 306 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 260.066g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.212g/mol |
| Monoisotopic Mass | 260.066g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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