| CAS Number | 1209382-96-6 |
| Catalog Number | AG019WG9 |
| Chemical Name | 2-[3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile |
| IUPAC Name | 2-[3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile |
| InChI | InChI=1S/C11H9BrF3NO2/c1-17-9-5-7(2-3-16)4-8(12)10(9)18-6-11(13,14)15/h4-5H,2,6H2,1H3 |
| InChI Key | FBNNPSXXGMJSPM-UHFFFAOYSA-N |
| MDL Number | MFCD13516788 |
| Molecular Formula | C11H9BrF3NO2 |
| Molecular Weight | 324.0939 |
| SMILES | COC1=C(OCC(F)(F)F)C(Br)=CC(CC#N)=C1 |
| Synonyms | 2-[3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile,
1209382-96-6,
EN300-51860,
AC1Q475M,
ZINC40549358,
AKOS034563769,
MCULE-3085266714,
NE35934,
Z744754842,
|
| Complexity | 315 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 322.977g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 324.097g/mol |
| Monoisotopic Mass | 322.977g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
Lot Number