2-Chloro-5-(6-chlorohexanoyl)pyridine , CAS No.914203-40-0

CAS: 914203-40-0 Cat. No.: C974885 Fórmula: C₁₁H₁₃Cl₂NO Peso molecular: 246.13 PubChem CID: 24723373

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1=CC(=NC=C1C(=O)CCCCCCl)Cl
• IUPAC Name: 6-chloro-1-(6-chloropyridin-3-yl)hexan-1-one
• InChIKey: UHCDOFGEFQSJGC-UHFFFAOYSA-N
• INCHI: 1S/C11H13Cl2NO/c12-7-3-1-2-4-10(15)9-5-6-11(13)14-8-9/h5-6,8H,1-4,7H2
• SMILES isoméricas: C1=CC(=NC=C1C(=O)CCCCCCl)Cl
• PubChem CID: 24723373
• Peso molecular: 246.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: 2-halopyridines Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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: 246.130 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 245.037 Da
• Monoisotopic Mass: 245.037 Da
• Topological Polar Surface Area: 30.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 199.000
• 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