6-(4-Bromophenyl)-6-Oxohexanenitrile , CAS No.61719-38-8

CAS: 61719-38-8 Cat. No.: B1012972 Formule: C₁₂H₁₂BrNO Poids moléculaire: 266.138 PubChem CID: 20357601

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: C1=CC(=CC=C1C(=O)CCCCC#N)Br
• IUPAC Name: 6-(4-bromophenyl)-6-oxohexanenitrile
• InChIKey: CWRLGOQGDFIMTM-UHFFFAOYSA-N
• INCHI: 1S/C12H12BrNO/c13-11-7-5-10(6-8-11)12(15)4-2-1-3-9-14/h5-8H,1-4H2
• Isomères SMILES: C1=CC(=CC=C1C(=O)CCCCC#N)Br
• PubChem CID: 20357601
• Poids moléculaire: 266.138

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Nitriles Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Propriétés chimiques et physiques

• Poids moléculaire: 266.130 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 265.01 Da
• Monoisotopic Mass: 265.01 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 248.000
• 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