4'-Chloro-3-(3-fluorophenyl)propiophenone , CAS No.898789-11-2

CAS: 898789-11-2 Cat. No.: C947523 Formula: C₁₅H₁₂ClFO Peso molecolare: 262.71 PubChem CID: 24726133

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: C1=CC(=CC(=C1)F)CCC(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 1-(4-chlorophenyl)-3-(3-fluorophenyl)propan-1-one
• InChIKey: FCOQRGRPAHJGOD-UHFFFAOYSA-N
• INCHI: 1S/C15H12ClFO/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(17)10-11/h1-3,5-8,10H,4,9H2
• Isomeri SMILES: C1=CC(=CC(=C1)F)CCC(=O)C2=CC=C(C=C2)Cl
• PubChem CID: 24726133
• Peso molecolare: 262.71

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 Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketone - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organochloride - Organofluoride - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 262.700 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 262.056 Da
• Monoisotopic Mass: 262.056 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 898789-11-2, the molecular formula is C15H12ClFO, and the molecular weight is 262.71 g/mol. InChIKey FCOQRGRPAHJGOD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.