3',5'-Difluoro-3-phenylpropiophenone , CAS No.898788-93-7

CAS: 898788-93-7 Cat. No.: D936289 Summenformel: C₁₅H₁₂F₂O Molekulargewicht: 246.257 PubChem CID: 24725604

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

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

IUPAC Name

1-(3,5-difluorophenyl)-3-phenylpropan-1-one

InChIKey

GDFFCLLFQPSHMU-UHFFFAOYSA-N

INCHI

1S/C15H12F2O/c16-13-8-12(9-14(17)10-13)15(18)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2

Isomere SMILES

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

PubChem CID

24725604

Molekulargewicht

246.257

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 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 Aryl fluorides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Halobenzene - Fluorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl fluoride - Aryl halide - Ketone - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 246.250 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 246.086 Da
• Monoisotopic Mass: 246.086 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• 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