| CAS Number | 53515-23-4 |
| Catalog Number | AG00DIFI(AGN-PC-0SFD50) |
| Chemical Name | 3-Bromo-4-oxo-4-(p-tolyl)butanoic acid |
| IUPAC Name | 3-bromo-4-(4-methylphenyl)-4-oxobutanoic acid |
| InChI | InChI=1S/C11H11BrO3/c1-7-2-4-8(5-3-7)11(15)9(12)6-10(13)14/h2-5,9H,6H2,1H3,(H,13,14) |
| InChI Key | AFLMNHCSODTMON-UHFFFAOYSA-N |
| MDL Number | MFCD03964625 |
| Molecular Formula | C11H11BrO3 |
| Molecular Weight | 271.1072 |
| SMILES | CC1=CC=C(C(C(CC(O)=O)Br)=O)C=C1 |
| Synonyms | 3-Bromo-4-oxo-4-p-tolyl-butyric acid,
53515-23-4,
3-bromo-4-(4-methylphenyl)-4-oxobutanoic acid,
3-Bromo-4-oxo-4-(p-tolyl)butanoic acid,
AC1NB3AE,
AC1Q2JM7,
SCHEMBL19328352,
CTK8F4996,
DTXSID00403532,
SBB042585,
STL301647,
AKOS000116607,
AKOS016040130,
MCULE-1873618555,
NE35605,
BB 0218713,
EN300-04485,
SR-01000039491,
SR-01000039491-1,
CID4461799,
3-bromo-4-(4-methylphenyl)-4-oxo-butanoic Acid,
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| Complexity | 244 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 269.989g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.11g/mol |
| Monoisotopic Mass | 269.989g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number