3'-Bromo-3-(3-chloro-5-fluorophenyl)propiophenone , CAS No.898750-46-4

CAS: 898750-46-4 Cat. No.: B1232144 PubChem CID: 24726555

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)Br)C(=O)CCC2=CC(=CC(=C2)Cl)F
• IUPAC Name: 1-(3-bromophenyl)-3-(3-chloro-5-fluorophenyl)propan-1-one
• InChIKey: RJFGTRVYLHFDBR-UHFFFAOYSA-N
• INCHI: 1S/C15H11BrClFO/c16-12-3-1-2-11(8-12)15(19)5-4-10-6-13(17)9-14(18)7-10/h1-3,6-9H,4-5H2
• Isomeric SMILES: C1=CC(=CC(=C1)Br)C(=O)CCC2=CC(=CC(=C2)Cl)F
• Alternate CAS: 898750-46-4
• PubChem CID: 24726555

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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 Bromobenzenes Aryl fluorides Aryl chlorides Aryl bromides Organofluorides Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Bromobenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Ketone - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organobromide - Organochloride - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 341.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 339.967 Da
• Monoisotopic Mass: 339.967 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 313.000
• 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