2',4'-Dichloro-3-(2,4-dimethylphenyl)propiophenone , CAS No.898794-46-2

CAS: 898794-46-2 Cat. No.: D936380 Fórmula: C₁₇H₁₆Cl₂O Peso molecular: 307.21 PubChem CID: 24726310

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: CC1=CC(=C(C=C1)CCC(=O)C2=C(C=C(C=C2)Cl)Cl)C
• IUPAC Name: 1-(2,4-dichlorophenyl)-3-(2,4-dimethylphenyl)propan-1-one
• InChIKey: QEQUBQLAHWRISW-UHFFFAOYSA-N
• INCHI: 1S/C17H16Cl2O/c1-11-3-4-13(12(2)9-11)5-8-17(20)15-7-6-14(18)10-16(15)19/h3-4,6-7,9-10H,5,8H2,1-2H3
• SMILES isoméricas: CC1=CC(=C(C=C1)CCC(=O)C2=C(C=C(C=C2)Cl)Cl)C
• PubChem CID: 24726310
• Peso molecular: 307.21

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 Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - 1,3-dichlorobenzene - Benzoyl - Aryl ketone - Aryl alkyl ketone - Xylene - M-xylene - Chlorobenzene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Vinylogous halide - 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: 307.200 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 306.058 Da
• Monoisotopic Mass: 306.058 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 331.000
• 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