| CAS Number | 63891-88-3 |
| Catalog Number | AG00IBAM(AGN-PC-0NKFJU) |
| Chemical Name | Ethyl 4-bromo-2,2-dimethyl-3-oxobutanoate |
| IUPAC Name | ethyl 4-bromo-2,2-dimethyl-3-oxobutanoate |
| InChI | InChI=1S/C8H13BrO3/c1-4-12-7(11)8(2,3)6(10)5-9/h4-5H2,1-3H3 |
| InChI Key | XHIXCENTXGJBFA-UHFFFAOYSA-N |
| MDL Number | MFCD16620938 |
| Molecular Formula | C8H13BrO3 |
| Molecular Weight | 237.0910 |
| SMILES | CCOC(C(C(CBr)=O)(C)C)=O |
| Synonyms | ethyl 4-bromo-2,2-dimethyl-3-oxobutanoate,
63891-88-3,
ethyl 4-bromo-2,2-dimethyl-3-oxobutyrate,
SCHEMBL3844760,
XHIXCENTXGJBFA-UHFFFAOYSA-N,
MFCD16620938,
ZINC39304913,
AKOS025142365,
NS-03216,
2,2-Dimethyl-4-bromoacetoacetic acid ethyl ester,
4-bromo-2,2-dimethyl-3-keto-butanoic acid ethyl ester,
|
| Complexity | 187 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.093g/mol |
| Monoisotopic Mass | 236.005g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number