| CAS Number | 1355248-24-6 |
| Catalog Number | AG009WMI(AGN-PC-0WA6F0) |
| Chemical Name | 2-Chloro-4-[4-(methylsulfanyl)phenyl]benzonitrile |
| IUPAC Name | 2-chloro-4-(4-methylsulfanylphenyl)benzonitrile |
| InChI | InChI=1S/C14H10ClNS/c1-17-13-6-4-10(5-7-13)11-2-3-12(9-16)14(15)8-11/h2-8H,1H3 |
| InChI Key | BHUUFGGLULTLCT-UHFFFAOYSA-N |
| MDL Number | MFCD21333028 |
| Molecular Formula | C14H10ClNS |
| Molecular Weight | 259.7539 |
| SMILES | CSc1ccc(cc1)c1ccc(c(c1)Cl)C#N |
| Synonyms | 2-Chloro-4-[4-(methylsulfanyl)phenyl]benzonitrile,
1355248-24-6,
ACMC-209c3k,
CTK8B0445,
DTXSID50742822,
ANW-19950,
MFCD21333028,
ZINC85476962,
AKOS026672900,
TC-108695,
B-8580,
3-Chloro-4'-(methylsulfanyl)[1,1'-biphenyl]-4-carbonitrile,
2-chloro-4-(4-methylsulfanylphenyl)benzonitrile,
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| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.022g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.751g/mol |
| Monoisotopic Mass | 259.022g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 49.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number