| CAS Number | 1466898-07-6 |
| Catalog Number | AG01BFRN |
| Chemical Name | 1-[4-Bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one |
| IUPAC Name | 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one |
| InChI | InChI=1S/C12H12BrF3O/c1-11(2,3)10(17)8-5-4-7(13)6-9(8)12(14,15)16/h4-6H,1-3H3 |
| InChI Key | ADMIYKQBPLGFLC-UHFFFAOYSA-N |
| MDL Number | MFCD17109821 |
| Molecular Formula | C12H12BrF3O |
| Molecular Weight | 309.1223 |
| SMILES | CC(C(C1=C(C(F)(F)F)C=C(Br)C=C1)=O)(C)C |
| Synonyms | 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one,
1466898-07-6,
1-(4-bromo-2-(trifluoromethyl)phenyl)-2,2-dimethylpropan-1-one,
SCHEMBL17159522,
ADMIYKQBPLGFLC-UHFFFAOYSA-N,
ZINC54270031,
AKOS011985039,
NE16172,
A1-12371,
|
| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 308.002g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 309.126g/mol |
| Monoisotopic Mass | 308.002g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
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Certificate of Analysis
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