| CAS Number | 72835-76-8 |
| Catalog Number | AG01BD4K(AGN-PC-0U1G2V) |
| Chemical Name | Ethyl 3-(3-chloro-4-fluorophenyl)-3-oxopropanoate |
| IUPAC Name | ethyl 3-(3-chloro-4-fluorophenyl)-3-oxopropanoate |
| InChI | InChI=1S/C11H10ClFO3/c1-2-16-11(15)6-10(14)7-3-4-9(13)8(12)5-7/h3-5H,2,6H2,1H3 |
| InChI Key | KUOACPMHJWOZNC-UHFFFAOYSA-N |
| MDL Number | MFCD07783516 |
| Molecular Formula | C11H10ClFO3 |
| Molecular Weight | 244.6467 |
| SMILES | CCOC(CC(C1=CC(Cl)=C(F)C=C1)=O)=O |
| Synonyms | ethyl 3-(3-chloro-4-fluorophenyl)-3-oxopropanoate,
72835-76-8,
SCHEMBL1437391,
KUOACPMHJWOZNC-UHFFFAOYSA-N,
ZINC20475443,
NE52950,
Ethyl (3-chloro-4-fluorobenzoyl)acetate,
3-(3-chloro-4-fluoro-phenyl)-3-oxo-propionic acid ethyl ester,
|
| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.646g/mol |
| Monoisotopic Mass | 244.03g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number