3-(3-Fluorophenyl)propiophenone , CAS No.898788-63-1

CAS: 898788-63-1 Cat. No.: F963076 Formule: C₁₅H₁₃FO Poids moléculaire: 228.266 PubChem CID: 24726115

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)C(=O)CCC2=CC(=CC=C2)F
• IUPAC Name: 3-(3-fluorophenyl)-1-phenylpropan-1-one
• InChIKey: PTSAIGQAWVQVPZ-UHFFFAOYSA-N
• INCHI: 1S/C15H13FO/c16-14-8-4-5-12(11-14)9-10-15(17)13-6-2-1-3-7-13/h1-8,11H,9-10H2
• Isomères SMILES: C1=CC=C(C=C1)C(=O)CCC2=CC(=CC=C2)F
• PubChem CID: 24726115
• Poids moléculaire: 228.266

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 228.260 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 228.095 Da
• Monoisotopic Mass: 228.095 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 245.000
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 898788-63-1, the molecular formula is C15H13FO, and the molecular weight is 228.266 g/mol. InChIKey PTSAIGQAWVQVPZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.