| CAS Number | 898765-21-4 |
| Catalog Number | AG00GYV4(AGN-PC-0WCDQS) |
| Chemical Name | 4-(2-Bromophenyl)-4-oxobutyric acid |
| IUPAC Name | 4-(2-bromophenyl)-4-oxobutanoic acid |
| InChI | InChI=1S/C10H9BrO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14) |
| InChI Key | QMUGQPABWDUBDZ-UHFFFAOYSA-N |
| MDL Number | MFCD00671801 |
| Molecular Formula | C10H9BrO3 |
| Molecular Weight | 257.0807 |
| SMILES | OC(CCC(C1=C(Br)C=CC=C1)=O)=O |
| Synonyms | 4-(2-BROMOPHENYL)-4-OXOBUTYRIC ACID,
898765-21-4,
4-(2-bromophenyl)-4-oxobutanoic acid,
SCHEMBL7814770,
CTK5G4613,
DTXSID00645278,
ZINC2567379,
MFCD00671801,
AKOS010909366,
MCULE-5626452166,
NE52845,
Z1839481227,
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| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 255.974g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.083g/mol |
| Monoisotopic Mass | 255.974g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number