5,5-Dimethyl-2-(phenyldiazenyl)cyclohexane-1,3-dione - ≥90% , CAS No.17867-43-5

CAS: 17867-43-5 Cat. No.: D957174 Peso molecular: 244.29 PubChem CID: 4027482

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1(CC(=O)C(C(=O)C1)N=NC2=CC=CC=C2)C
• IUPAC Name: 5,5-dimethyl-2-phenyldiazenylcyclohexane-1,3-dione
• InChIKey: DPBLLGQBAJCGJW-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2O2/c1-14(2)8-11(17)13(12(18)9-14)16-15-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3
• Isómeros SMILES: CC1(CC(=O)C(C(=O)C1)N=NC2=CC=CC=C2)C
• PubChem CID: 4027482
• Peso molecular: 244.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Benzene and substituted derivatives Cyclic ketones Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-diketone - Benzenoid - Monocyclic benzene moiety - Cyclic ketone - Ketone - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• 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: 244.290 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 244.121 Da
• Monoisotopic Mass: 244.121 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 348.000
• 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