2-chloro-N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylacetamide , CAS No.750611-51-9

CAS: 750611-51-9 Cat. No.: C981754 Peso molecular: 314.200 Número EC: 980-232-5

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C(=O)CCl)C1(CCCCC1=O)C2=CC=CC=C2Cl
• IUPAC Name: 2-chloro-N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylacetamide
• InChIKey: OWNJTNDBCTYHKG-UHFFFAOYSA-N
• INCHI: 1S/C15H17Cl2NO2/c1-18(14(20)10-16)15(9-5-4-8-13(15)19)11-6-2-3-7-12(11)17/h2-3,6-7H,4-5,8-10H2,1H3
• Peso molecular: 314.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Tertiary carboxylic acid amides Chloroacetamides Cyclic ketones Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Cyclic ketone - Ketone - Carboxylic acid derivative - Alkyl chloride - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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: 314.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 313.064 Da
• Monoisotopic Mass: 313.064 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1