Basic information
- CAS
477865-18-2- Standard SMILES
N#CC(Sc1ccccn1)c1ccc(Cl)cc1- InChIKey
KZPLSHJNCOXKFV-UHFFFAOYSA-N- Molecular formula
- C13H9ClN2S
- Average molar mass
- 260.74 g/mol
- Monoisotopic mass
- 260.0174972
Names & identifiers
- Preferred name
- 2-(4-Chlorophenyl)-2-(2-pyridinylsulfanyl)acetonitrile
- IUPAC
- 2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrile
- English name
- 2-(4-Chlorophenyl)-2-(2-pyridinylsulfanyl)acetonitrile
- Molecular formula
- C13H9ClN2S
- Molecular weight
- 260.74
Names & synonyms
477865-18-22-(4-chlorophenyl)-2-(2-pyridinylsulfanyl)acetonitrile2-(4-chlorophenyl)-2-(pyridin-2-ylsulfanyl)acetonitrile2-(4-chlorophenyl)-2-pyridin-2-ylsulfanylacetonitrileMLS000763683CHEMBL1353901DTXSID101244559HMS2645H18AKOS005082719SMR0003340321L-0314-Chloro-I+/--(2-pyridinylthio)benzeneacetonitrile
Show more names
Benzeneacetonitrile, 4-chloro-α-(2-pyridinylthio)-
(4-Chlorophenyl)[(pyridin-2-yl)sulfanyl]acetonitrile
Database identifiers
- CAS
477865-18-2- PubChem CID
- 3849865
- DTXSID
DTXSID101244559- ChEMBL
CHEMBL1353901
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 62 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Boiling point
- 405.3 · 405.3±45.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 1 · 1+-.0.19(Predicted)
Chemistry & industry
Suppliers3 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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