| CAS Number | 131895-07-3 |
| Catalog Number | AG00HSLI(AGN-PC-0WP1QP) |
| Chemical Name | 1-(4-bromophenyl)-3-methylbutan-1-one |
| IUPAC Name | 1-(4-bromophenyl)-3-methylbutan-1-one |
| InChI | InChI=1S/C11H13BrO/c1-8(2)7-11(13)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3 |
| InChI Key | XNZHSJUQYSQITA-UHFFFAOYSA-N |
| MDL Number | MFCD11210643 |
| Molecular Formula | C11H13BrO |
| Molecular Weight | 241.1243 |
| SMILES | CC(CC(=O)c1ccc(cc1)Br)C |
| Synonyms | 1-(4-bromophenyl)-3-methylbutan-1-one,
131895-07-3,
4'-bromoisovalerophenone,
SCHEMBL4770340,
beta-Methyl-4'-bromobutyrophenone,
ZINC33469153,
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| Complexity | 169 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.128g/mol |
| Monoisotopic Mass | 240.015g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
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