| CAS Number | 120077-70-5 |
| Catalog Number | AG01FGH5(AGN-PC-03NUE3) |
| Chemical Name | 4'-Bromo-3'-(trifluoromethyl)acetophenone |
| IUPAC Name | 1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone |
| InChI | InChI=1S/C9H6BrF3O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13/h2-4H,1H3 |
| InChI Key | PXWQPRQCBQCKFI-UHFFFAOYSA-N |
| MDL Number | MFCD24148371 |
| Molecular Formula | C9H6BrF3O |
| Molecular Weight | 267.0425 |
| SMILES | BrC1=C(C=C(C=C1)C(C)=O)C(F)(F)F |
| Synonyms | 4'-Bromo-3'-(trifluoromethyl)acetophenone,
120077-70-5,
1-[4-bromo-3-(trifluoromethyl)phenyl]-1-ethanone,
SCHEMBL2094868,
PXWQPRQCBQCKFI-UHFFFAOYSA-N,
MFCD24148371,
ZINC96373502,
AKOS020277984,
4-Bromo-3-(trifluoromethyl)acetophenone,
PS-11425,
1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone,
AS-813/43501814,
1-[4-bromo-3-(trifluoromethyl)phenyl]ethan-1-one,
Ethanone, 1-[4-bromo-3-(trifluoromethyl)phenyl]-,
1-(4-bromo-3-(trifluoromethyl)phenyl)ethanone,
|
| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.955g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.045g/mol |
| Monoisotopic Mass | 265.955g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 17.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number