3-(3-Chloro-5-fluorophenyl)-4'-methoxypropiophenone , CAS No.898750-19-1

CAS: 898750-19-1 Cat. No.: C1243292 PubChem CID: 24726546

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)C(=O)CCC2=CC(=CC(=C2)Cl)F
• IUPAC Name: 3-(3-chloro-5-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
• InChIKey: YBLKHLTUPVYJBA-UHFFFAOYSA-N
• INCHI: 1S/C16H14ClFO2/c1-20-15-5-3-12(4-6-15)16(19)7-2-11-8-13(17)10-14(18)9-11/h3-6,8-10H,2,7H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C(=O)CCC2=CC(=CC(=C2)Cl)F
• Alternate CAS: 898750-19-1
• PubChem CID: 24726546

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 Phenoxy compounds Anisoles Methoxybenzenes Aryl alkyl ketones Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Chlorobenzenes Aryl chlorides Aryl fluorides Hydrocarbon derivatives Organic oxides Organofluorides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Aryl chloride - Ketone - Ether - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - 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: 292.730 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 292.067 Da
• Monoisotopic Mass: 292.067 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 316.000
• 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