| CAS Number | 1002557-03-0 |
| Catalog Number | AG01A45O |
| Chemical Name | 2-chloro-4-(methylthio)benzonitrile |
| IUPAC Name | 2-chloro-4-methylsulfanylbenzonitrile |
| InChI | InChI=1S/C8H6ClNS/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3 |
| InChI Key | GYENKVXDBQJXND-UHFFFAOYSA-N |
| MDL Number | MFCD17256842 |
| Molecular Formula | C8H6ClNS |
| Molecular Weight | 183.6579 |
| SMILES | c1(c(ccc(c1)SC)C#N)Cl |
| Synonyms | 2-chloro-4-(methylsulfanyl)benzonitrile,
1002557-03-0,
2-chloro-4-(methylthio)benzonitrile,
SCHEMBL3753905,
ZINC61855659,
AKOS012246693,
NE19921,
|
| Complexity | 174 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.991g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 183.653g/mol |
| Monoisotopic Mass | 182.991g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 49.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number