| CAS Number | 1000571-53-8 |
| Catalog Number | AG01F9OZ(AGN-PC-3H49E3) |
| Chemical Name | 2-Amino-5-bromo-3-(trifluoromethyl)benzonitrile |
| IUPAC Name | 2-amino-5-bromo-3-(trifluoromethyl)benzonitrile |
| InChI | InChI=1S/C8H4BrF3N2/c9-5-1-4(3-13)7(14)6(2-5)8(10,11)12/h1-2H,14H2 |
| InChI Key | QMUIRDSEOUGZIP-UHFFFAOYSA-N |
| MDL Number | MFCD09800831 |
| Molecular Formula | C8H4BrF3N2 |
| Molecular Weight | 265.0300 |
| SMILES | NC1=C(C(F)(F)F)C=C(Br)C=C1C#N |
| Synonyms | 2-Amino-5-bromo-3-(trifluoromethyl)benzonitrile,
1000571-53-8,
ZINC15443868,
FS-6195,
4-Bromo-2-cyano-6-(trifluoromethyl)aniline,
Benzonitrile, 2-amino-5-bromo-3-(trifluoromethyl)-,
|
| Complexity | 257 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 263.951g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 265.033g/mol |
| Monoisotopic Mass | 263.951g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 49.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number