| CAS Number | 13664-98-7 |
| Catalog Number | AG00AFPA(AGN-PC-0O1AS1) |
| Chemical Name | 2,2-DIBROMO-1-P-TOLYLETHANONE |
| IUPAC Name | 2,2-dibromo-1-(4-methylphenyl)ethanone |
| InChI | InChI=1S/C9H8Br2O/c1-6-2-4-7(5-3-6)8(12)9(10)11/h2-5,9H,1H3 |
| InChI Key | VBOWXHAZNGCXAV-UHFFFAOYSA-N |
| MDL Number | MFCD10699588 |
| Molecular Formula | C9H8Br2O |
| Molecular Weight | 291.9672 |
| SMILES | BrC(C(=O)C1=CC=C(C=C1)C)Br |
| Synonyms | 2,2-dibromo-1-(4-methylphenyl)ethanone,
13664-98-7,
1-p-Tolyl-2,2-dibromoethanone,
SCHEMBL5696515,
ALBB-031236,
MFCD10699588,
AKOS030621333,
ZINC100059508,
2,2-DIBROMO-1-P-TOLYLETHANONE,
2,2-dibromo-1-(p-tolyl)ethanone,
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| Complexity | 160 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.892g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.97g/mol |
| Monoisotopic Mass | 289.894g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number