| CAS Number | 913718-17-9 |
| Catalog Number | AG01DD3T(AGN-PC-0H77OT) |
| Chemical Name | 2-Bromo-5-phenylcyclohexane-1,3-dione |
| IUPAC Name | 2-bromo-5-phenylcyclohexane-1,3-dione |
| InChI | InChI=1S/C12H11BrO2/c13-12-10(14)6-9(7-11(12)15)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2 |
| InChI Key | PZMBPUUXXSWXEW-UHFFFAOYSA-N |
| MDL Number | MFCD25968853 |
| Molecular Formula | C12H11BrO2 |
| Molecular Weight | 267.1185 |
| SMILES | BrC1C(=O)CC(CC1=O)c1ccccc1 |
| Synonyms | 2-bromo-5-phenylcyclohexane-1,3-dione,
913718-17-9,
2-brom-5-phenylcyclohexan-1,3-dion,
SCHEMBL1177037,
PZMBPUUXXSWXEW-UHFFFAOYSA-N,
MFCD25968853,
ZINC102244932,
5-BROMO-7-METHOXYBENZOFURAN,
164414-62-4,
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| Complexity | 251 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.994g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.122g/mol |
| Monoisotopic Mass | 265.994g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 34.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number