3-(3-Chloro-5-fluorophenyl)-2'-methoxypropiophenone , CAS No.898750-13-5

CAS: 898750-13-5 Cat. No.: C957628 PubChem CID: 24726544

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C(=O)CCC2=CC(=CC(=C2)Cl)F
• IUPAC Name: 3-(3-chloro-5-fluorophenyl)-1-(2-methoxyphenyl)propan-1-one
• InChIKey: BZXQIESLOKSGPK-UHFFFAOYSA-N
• INCHI: 1S/C16H14ClFO2/c1-20-16-5-3-2-4-14(16)15(19)7-6-11-8-12(17)10-13(18)9-11/h2-5,8-10H,6-7H2,1H3
• Isomeric SMILES: COC1=CC=CC=C1C(=O)CCC2=CC(=CC(=C2)Cl)F
• Alternate CAS: 898750-13-5
• PubChem CID: 24726544

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• 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: Linear 1,3-diarylpropanoid - 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 linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
• 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: 324.000
• 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