5-Chloro-2-(methylamino)benzonitrile , CAS No.85702-70-1

CAS: 85702-70-1 Cat. No.: C1347892 EC Number: 288-260-3 PubChem CID: 3020902

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CNC1=C(C=C(C=C1)Cl)C#N
• IUPAC Name: 5-chloro-2-(methylamino)benzonitrile
• InChIKey: UFOXVUGKBFWWMB-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,11H,1H3
• Isomeric SMILES: CNC1=C(C=C(C=C1)Cl)C#N
• Alternate CAS: 85702-70-1
• PubChem CID: 3020902

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Nitriles Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Phenylalkylamine - Aniline or substituted anilines - Chlorobenzene - Secondary aliphatic/aromatic amine - Halobenzene - Aryl chloride - Aryl halide - Secondary amine - Carbonitrile - Nitrile - Organonitrogen compound - Amine - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 166.610 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 166.03 Da
• Monoisotopic Mass: 166.03 Da
• Topological Polar Surface Area: 35.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• 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