3-(3-Chlorophenyl)-4'-trifluoromethylpropiophenone , CAS No.898787-30-9

CAS: 898787-30-9 Cat. No.: C1232070 Peso molecular: 312.72 PubChem CID: 24726050

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)Cl)CCC(=O)C2=CC=C(C=C2)C(F)(F)F
• IUPAC Name: 3-(3-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
• InChIKey: WTKXROSLBZXRMP-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClF3O/c17-14-3-1-2-11(10-14)4-9-15(21)12-5-7-13(8-6-12)16(18,19)20/h1-3,5-8,10H,4,9H2
• Isómeros SMILES: C1=CC(=CC(=C1)Cl)CCC(=O)C2=CC=C(C=C2)C(F)(F)F
• PubChem CID: 24726050
• Peso molecular: 312.72

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 Trifluoromethylbenzenes Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Trifluoromethylbenzene - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketone - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - 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: 312.710 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 312.053 Da
• Monoisotopic Mass: 312.053 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 348.000
• 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