3-(4-Chlorophenyl)-2',4'-dimethylpropiophenone - ≥95% , CAS No.898787-97-8

CAS: 898787-97-8 Cat. No.: C936349 Fórmula: C₁₇H₁₇ClO Peso molecular: 272.77 PubChem CID: 24726085

GRAU & PUREZA ≥95%

Storage

Room temperature

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC1=CC(=C(C=C1)C(=O)CCC2=CC=C(C=C2)Cl)C

IUPAC Name

3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)propan-1-one

InChIKey

AGPKUEBDUGCJDG-UHFFFAOYSA-N

INCHI

1S/C17H17ClO/c1-12-3-9-16(13(2)11-12)17(19)10-6-14-4-7-15(18)8-5-14/h3-5,7-9,11H,6,10H2,1-2H3

SMILES isoméricas

CC1=CC(=C(C=C1)C(=O)CCC2=CC=C(C=C2)Cl)C

PubChem CID

24726085

Peso molecular

272.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones m-Xylenes Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - M-xylene - Xylene - Aryl alkyl ketone - Aryl ketone - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketone - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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: 272.800 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 272.097 Da
• Monoisotopic Mass: 272.097 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 294.000
• 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