| CAS Number | 92013-18-8 |
| Catalog Number | AG006FKF(AGN-PC-00M36T) |
| Chemical Name | 2-(4-Bromo-benzyl)-malonic acid |
| IUPAC Name | 2-[(4-bromophenyl)methyl]propanedioic acid |
| InChI | InChI=1S/C10H9BrO4/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8H,5H2,(H,12,13)(H,14,15) |
| InChI Key | DIBILFWSEHZMDI-UHFFFAOYSA-N |
| MDL Number | MFCD03003357 |
| Molecular Formula | C10H9BrO4 |
| Molecular Weight | 273.0801 |
| SMILES | O=C(O)C(CC1=CC=C(Br)C=C1)C(O)=O |
| Synonyms | 2-(4-BROMOBENZYL)MALONIC ACID,
92013-18-8,
2-(4-BROMO-BENZYL)-MALONIC ACID,
SCHEMBL27205,
CTK5H0781,
DTXSID30537051,
DIBILFWSEHZMDI-UHFFFAOYSA-N,
ZINC2505336,
AB3198,
MFCD03003357,
[(4-Bromophenyl)methyl]propanedioic acid,
AS-44694,
Propanedioic acid, 2-[(4-bromophenyl)methyl]-,
Z-2904,
2- -MALONICACID,
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| Complexity | 232 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 271.968g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 273.082g/mol |
| Monoisotopic Mass | 271.968g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 74.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number