2-[(2-Chlorophenyl)(cyano)methyl]-6-fluorobenzenecarbonitrile , CAS No.339012-97-4

CAS: 339012-97-4 Cat. No.: C937293 Molecular Weight: 270.69 PubChem CID: 3536338

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(C#N)C2=C(C(=CC=C2)F)C#N)Cl
• IUPAC Name: 2-[(2-chlorophenyl)-cyanomethyl]-6-fluorobenzonitrile
• InChIKey: ZNYUZZSCBAESOX-UHFFFAOYSA-N
• INCHI: 1S/C15H8ClFN2/c16-14-6-2-1-4-11(14)12(8-18)10-5-3-7-15(17)13(10)9-19/h1-7,12H
• Isomeric SMILES: C1=CC=C(C(=C1)C(C#N)C2=C(C(=CC=C2)F)C#N)Cl
• PubChem CID: 3536338
• Molecular Weight: 270.69

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylacetonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylacetonitriles
• Alternative Parents: Diphenylmethanes Benzonitriles Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Nitriles Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylacetonitrile - Diphenylmethane - Benzonitrile - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl chloride - Aryl halide - Nitrile - Carbonitrile - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylacetonitriles. These are cyclic aromatic compounds containing a diphenylacetonitrile moiety, which consists of a diphenylmethane linked to and acetonitrile to form 2,2-diphenylacetonitrile.
• 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: 270.690 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 270.036 Da
• Monoisotopic Mass: 270.036 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 407.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1