| CAS Number | 866270-04-4 |
| Catalog Number | AG00GTJ2 |
| Chemical Name | 4-(3-Bromo-phenyl)-3-oxo-butyric acid ethyl ester |
| IUPAC Name | ethyl 4-(3-bromophenyl)-3-oxobutanoate |
| InChI | InChI=1S/C12H13BrO3/c1-2-16-12(15)8-11(14)7-9-4-3-5-10(13)6-9/h3-6H,2,7-8H2,1H3 |
| InChI Key | PTEIZCXDAQSZOA-UHFFFAOYSA-N |
| MDL Number | MFCD08457099 |
| Molecular Formula | C12H13BrO3 |
| Molecular Weight | 285.1338 |
| SMILES | BrC1=CC=CC(=C1)CC(CC(=O)OCC)=O |
| Synonyms | 866270-04-4,
ethyl 4-(3-bromophenyl)-3-oxobutanoate,
4-(3-Bromo-phenyl)-3-oxo-butyric acid ethyl ester,
3-bromo-beta-oxo-benzenebutanoic acid ethyl ester,
SCHEMBL4137771,
CTK6F8248,
PTEIZCXDAQSZOA-UHFFFAOYSA-N,
MFCD08457099,
ZINC36532561,
AKOS010951904,
SC-36232,
3-Bromo-b-oxo-benzenebutanoic acid ethyl ester,
3-Oxo-4-(3-bromophenyl)butanoic acid ethyl ester,
4-(3-bromophenyl)-3-oxo-butyric acid ethyl ester,
A1-12335,
Benzenebutanoic acid, 3-bromo-beta-oxo-, ethyl ester,
4- -3-OXO-BUTYRICACIDETHYLESTER,
|
| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.137g/mol |
| Monoisotopic Mass | 284.005g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number