1-(4-Fluorophenyl)-3-phenylprop-2-yn-1-one - ≥95% , CAS No.82677-84-7

CAS: 82677-84-7 Cat. No.: F1003100 Número EC: 866-412-5 PubChem CID: 13200052

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C#CC(=O)C2=CC=C(C=C2)F
• IUPAC Name: 1-(4-fluorophenyl)-3-phenylprop-2-yn-1-one
• InChIKey: KGXLYUSMGFJWNJ-UHFFFAOYSA-N
• INCHI: 1S/C15H9FO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-5,7-10H
• Isómeros SMILES: C1=CC=C(C=C1)C#CC(=O)C2=CC=C(C=C2)F
• CAS alternativo: 82677-84-7
• PubChem CID: 13200052

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Linear 1,3-diarylpropanoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear 1,3-diarylpropanoids
• Alternative Parents: Benzoyl derivatives Aryl ketones Fluorobenzenes Aryl fluorides Alpha,beta-unsaturated ketones Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,3-diarylpropanoid - Benzoyl - Aryl ketone - Halobenzene - Fluorobenzene - Aryl fluoride - Benzenoid - Monocyclic benzene moiety - Aryl halide - Alpha,beta-unsaturated ketone - Ketone - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 224.230 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 224.064 Da
• Monoisotopic Mass: 224.064 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 321.000
• 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