2，4，6-Trichloronicotinonitrile - ≥95% , CAS No.40381-91-7

CAS: 40381-91-7 Cat. No.: T701471 Fórmula: C₆HCl₃N₂ Peso molecular: 207.4 Número CE: 817-390-0 PubChem CID: 3016181

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1=C(C(=C(N=C1Cl)Cl)C#N)Cl
• IUPAC Name: 2,4,6-trichloropyridine-3-carbonitrile
• InChIKey: GCNVFPGCHKJKJK-UHFFFAOYSA-N
• INCHI: 1S/C6HCl3N2/c7-4-1-5(8)11-6(9)3(4)2-10/h1H
• SMILES isoméricas: C1=C(C(=C(N=C1Cl)Cl)C#N)Cl
• PubChem CID: 3016181
• Peso molecular: 207.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: 3-pyridinecarbonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-pyridinecarbonitriles
• Alternative Parents: Polyhalopyridines 2-halopyridines Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polyhalopyridine - 3-pyridinecarbonitrile - 2-halopyridine - Aryl chloride - Aryl halide - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organochloride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 207.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 205.921 Da
• Monoisotopic Mass: 205.921 Da
• Topological Polar Surface Area: 36.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 188.000
• 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