Cyclohexyl 2,5-dichlorophenyl ketone , CAS No.898769-48-7

CAS: 898769-48-7 Cat. No.: C971712 Summenformel: C₁₃H₁₄Cl₂O Molekulargewicht: 257.15 PubChem CID: 24724210

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C1CCC(CC1)C(=O)C2=C(C=CC(=C2)Cl)Cl
• IUPAC Name: cyclohexyl-(2,5-dichlorophenyl)methanone
• InChIKey: GPPSWAKBDAMWOW-UHFFFAOYSA-N
• INCHI: 1S/C13H14Cl2O/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h6-9H,1-5H2
• Isomere SMILES: C1CCC(CC1)C(=O)C2=C(C=CC(=C2)Cl)Cl
• PubChem CID: 24724210
• Molekulargewicht: 257.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - 1,4-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Organochloride - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 257.149 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 256.042 Da
• Monoisotopic Mass: 256.042 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• 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