2-(3-Chloro-4-(methylthio)phenyl)acetonitrile - ≥95% , CAS No.947701-13-5

CAS: 947701-13-5 Cat. No.: P731464 Molecular Weight: 197.69 PubChem CID: 25023132

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 2.7

Names and Identifiers

• Canonical Smiles: CSC1=C(C=C(C=C1)CC#N)Cl
• IUPAC Name: 2-(3-chloro-4-methylsulfanylphenyl)acetonitrile
• InChIKey: ITERPGPLGAMSND-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClNS/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
• Isomeric SMILES: CSC1=C(C=C(C=C1)CC#N)Cl
• PubChem CID: 25023132
• Molecular Weight: 197.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Thiophenol ethers Chlorobenzenes Alkylarylthioethers Aryl chlorides Sulfenyl compounds Nitriles Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Aryl thioether - Thiophenol ether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Thioether - Nitrile - Carbonitrile - Sulfenyl compound - Cyanide - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 197.690 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 197.007 Da
• Monoisotopic Mass: 197.007 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1