3'-Chloro-4'-methyl-[1，1'-biphenyl]-2-carbonitrile - ≥98% , CAS No.442670-45-3

CAS: 442670-45-3 Cat. No.: C729295 Peso molecular: 227.69 PubChem CID: 18517136

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Propiedades del producto

• ALogP: 4.3

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)C2=CC=CC=C2C#N)Cl
• IUPAC Name: 2-(3-chloro-4-methylphenyl)benzonitrile
• InChIKey: AAJAXMNFOFJPKC-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClN/c1-10-6-7-11(8-14(10)15)13-5-3-2-4-12(13)9-16/h2-8H,1H3
• Isómeros SMILES: CC1=C(C=C(C=C1)C2=CC=CC=C2C#N)Cl
• PubChem CID: 18517136
• Peso molecular: 227.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Chlorinated biphenyls Benzonitriles Toluenes Chlorobenzenes Aryl chlorides Nitriles Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Chlorinated biphenyl - Benzonitrile - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Nitrile - Carbonitrile - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl 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

Propiedades químicas y físicas

• Peso molecular: 227.690 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 227.05 Da
• Monoisotopic Mass: 227.05 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• 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