3-(5-Fluoro-2-methoxyphenyl)benzonitrile - ≥97% , CAS No.1365272-56-5

CAS: 1365272-56-5 Cat. No.: F1022383 Peso molecular: 227.23 PubChem CID: 70699791

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)F)C2=CC=CC(=C2)C#N
• IUPAC Name: 3-(5-fluoro-2-methoxyphenyl)benzonitrile
• InChIKey: IMWQMJHDSLAUSV-UHFFFAOYSA-N
• INCHI: 1S/C14H10FNO/c1-17-14-6-5-12(15)8-13(14)11-4-2-3-10(7-11)9-16/h2-8H,1H3
• Isómeros SMILES: COC1=C(C=C(C=C1)F)C2=CC=CC(=C2)C#N
• PubChem CID: 70699791
• Peso molecular: 227.23

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: Phenoxy compounds Methoxybenzenes Benzonitriles Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Nitriles Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Ether - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Cyanide - Organohalogen compound - Organofluoride - 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: 227.230 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 227.075 Da
• Monoisotopic Mass: 227.075 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 298.000
• 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