3'-Chloro-3-(4-chlorophenyl)propiophenone - ≥95% , CAS No.898787-88-7

CAS: 898787-88-7 Cat. No.: C1258792 Fórmula: C₁₅H₁₂Cl₂O Peso molecular: 279.16 PubChem CID: 24726082

CALIDAD & PUREZA ≥95%

Storage

Room temperature

Shipped In

Normal

Especificaciones

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

Sonrisas canónicas

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

IUPAC Name

1-(3-chlorophenyl)-3-(4-chlorophenyl)propan-1-one

InChIKey

AYVZMPDZZNOQRJ-UHFFFAOYSA-N

INCHI

1S/C15H12Cl2O/c16-13-7-4-11(5-8-13)6-9-15(18)12-2-1-3-14(17)10-12/h1-5,7-8,10H,6,9H2

Isómeros SMILES

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

PubChem CID

24726082

Peso molecular

279.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones 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 - Benzoyl - Aryl ketone - Aryl alkyl ketone - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Ketone - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 279.200 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 278.027 Da
• Monoisotopic Mass: 278.027 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 272.000
• 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