| CAS Number | 58380-12-4 |
| Catalog Number | AG01A5L8(AGN-PC-0N7IVV) |
| Chemical Name | 2-[(2-bromophenyl)methyl]propanedioic Acid |
| IUPAC Name | 2-[(2-bromophenyl)methyl]propanedioic acid |
| InChI | InChI=1S/C10H9BrO4/c11-8-4-2-1-3-6(8)5-7(9(12)13)10(14)15/h1-4,7H,5H2,(H,12,13)(H,14,15) |
| InChI Key | VCSBDMWPFZZEHM-UHFFFAOYSA-N |
| MDL Number | MFCD03003303 |
| Molecular Formula | C10H9BrO4 |
| Molecular Weight | 273.0801 |
| SMILES | OC(C(C(O)=O)CC1=C(Br)C=CC=C1)=O |
| Synonyms | 2-[(2-bromophenyl)methyl]propanedioic Acid,
58380-12-4,
SCHEMBL2387476,
CTK1E9888,
DTXSID70442534,
ZINC2505286,
AKOS022666863,
MCULE-7961991674,
NE58991,
Propanedioic acid, [(2-bromophenyl)methyl]-,
Propanedioic acid, 2-[(2-bromophenyl)methyl]-,
Z1768160659,
2-(2-bromobenzyl)malonic acid,
CID10612275,
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| Complexity | 240 |
| 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