4-chloro-5-fluoro-pyridine-3-carbonitrile - ≥97% , CAS No.1009334-65-9

CAS: 1009334-65-9 Cat. No.: C679982 Número EC: 840-708-4 PubChem CID: 59596428

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C(=C(C=N1)F)Cl)C#N
• IUPAC Name: 4-chloro-5-fluoropyridine-3-carbonitrile
• InChIKey: ADWNZVMFRDVHBL-UHFFFAOYSA-N
• INCHI: 1S/C6H2ClFN2/c7-6-4(1-9)2-10-3-5(6)8/h2-3H
• Isómeros SMILES: C1=C(C(=C(C=N1)F)Cl)C#N
• CAS alternativo: 1009334-65-9
• PubChem CID: 59596428

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass 3-pyridinecarbonitriles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Polyhalopyridines Aryl fluorides Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 3-pyridinecarbonitrile - Aryl chloride - Aryl fluoride - Aryl halide - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Cyanide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile 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: 156.540 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 155.989 Da
• Monoisotopic Mass: 155.989 Da
• Topological Polar Surface Area: 36.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 164.000
• 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