| CAS Number | 477867-11-1 |
| Catalog Number | AG00IQYX(AGN-PC-0WARJZ) |
| Chemical Name | 2-[(4-Bromophenyl)sulfanyl]-5-(trifluoromethyl)benzenecarbonitrile |
| IUPAC Name | 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile |
| InChI | InChI=1S/C14H7BrF3NS/c15-11-2-4-12(5-3-11)20-13-6-1-10(14(16,17)18)7-9(13)8-19/h1-7H |
| InChI Key | LASSFCFOIMJPCQ-UHFFFAOYSA-N |
| MDL Number | MFCD00793966 |
| Molecular Formula | C14H7BrF3NS |
| Molecular Weight | 358.1763 |
| SMILES | [Br]C2(=CC=C(SC1(=C(C#N)C=C(C(F)(F)F)C=C1))C=C2) |
| Synonyms | 477867-11-1,
2-[(4-bromophenyl)sulfanyl]-5-(trifluoromethyl)benzenecarbonitrile,
2-((4-Bromophenyl)sulfanyl)-5-(trifluoromethyl)benzenecarbonitrile,
2-[(4-bromophenyl)sulfanyl]-5-(trifluoromethyl)benzonitrile,
AC1LSKNS,
Bionet1_002554,
HMS575L16,
KS-00001TNR,
ZINC1404380,
AKOS005083004,
1L-580S,
MCULE-4374166248,
CJ-23180,
2-(4-bromophenylthio)-5-(trifluoromethyl)benzonitrile,
2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile,
ZINC01404380,
CID1489517,
|
| Complexity | 370 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 356.943g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 358.176g/mol |
| Monoisotopic Mass | 356.943g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 49.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number