3',4'-Dichloro-3-(3-fluorophenyl)propiophenone , CAS No.898767-63-0

CAS: 898767-63-0 Cat. No.: D1243245 Fórmula: C₁₅H₁₁Cl₂FO Peso molecular: 297.15 PubChem CID: 24726157

Storage

Room temperature

Shipped In

Normal

Especificações

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

C1=CC(=CC(=C1)F)CCC(=O)C2=CC(=C(C=C2)Cl)Cl

IUPAC Name

1-(3,4-dichlorophenyl)-3-(3-fluorophenyl)propan-1-one

InChIKey

FKRXAJVLELVUAY-UHFFFAOYSA-N

INCHI

1S/C15H11Cl2FO/c16-13-6-5-11(9-14(13)17)15(19)7-4-10-2-1-3-12(18)8-10/h1-3,5-6,8-9H,4,7H2

SMILES isoméricas

C1=CC(=CC(=C1)F)CCC(=O)C2=CC(=C(C=C2)Cl)Cl

PubChem CID

24726157

Peso molecular

297.15

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 Dichlorobenzenes Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Aryl chlorides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - 1,2-dichlorobenzene - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Ketone - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organochloride - 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: 297.100 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 296.017 Da
• Monoisotopic Mass: 296.017 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 311.000
• 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