4'-Bromo-3'-fluoro-3-(3-fluorophenyl)propiophenone , CAS No.898767-23-2

CAS: 898767-23-2 Cat. No.: B936355 Formula: C₁₅H₁₁BrF₂O Peso molecolare: 325.153 PubChem CID: 24726142

Storage

Room temperature

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

1-(4-bromo-3-fluorophenyl)-3-(3-fluorophenyl)propan-1-one

InChIKey

LZHQZQLRPYCLLV-UHFFFAOYSA-N

INCHI

1S/C15H11BrF2O/c16-13-6-5-11(9-14(13)18)15(19)7-4-10-2-1-3-12(17)8-10/h1-3,5-6,8-9H,4,7H2

Isomeri SMILES

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

PubChem CID

24726142

Peso molecolare

325.153

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 Bromobenzenes Aryl fluorides Aryl bromides Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Bromobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Benzenoid - Ketone - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - 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: 325.150 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 323.996 Da
• Monoisotopic Mass: 323.996 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