1-(3-Fluorophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione - ≥95% , CAS No.332103-27-2

CAS: 332103-27-2 Cat. No.: F1045135 PubChem CID: 776171

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C(=O)CC(=O)C2=CC(=CC=C2)F)O
• IUPAC Name: 1-(3-fluorophenyl)-3-(2-hydroxy-4-methylphenyl)propane-1,3-dione
• InChIKey: SHNUBKCHZZITIP-UHFFFAOYSA-N
• INCHI: 1S/C16H13FO3/c1-10-5-6-13(15(19)7-10)16(20)9-14(18)11-3-2-4-12(17)8-11/h2-8,19H,9H2,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C(=O)CC(=O)C2=CC(=CC=C2)F)O
• Alternate CAS: 332103-27-2
• PubChem CID: 776171

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: 2'-Hydroxy-dihydrochalcones Cinnamylphenols Alkyl-phenylketones Butyrophenones Aryl alkyl ketones Benzoyl derivatives Meta cresols Beta-diketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Toluenes Fluorobenzenes Aryl fluorides Vinylogous acids Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxy-dihydrochalcone - Retro-dihydrochalcone - Cinnamylphenol - Alkyl-phenylketone - Butyrophenone - Phenylketone - Aryl alkyl ketone - Aryl ketone - M-cresol - Benzoyl - Toluene - Fluorobenzene - 1,3-diketone - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Vinylogous acid - Ketone - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Organooxygen compound - Organic oxygen 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: 272.270 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 272.085 Da
• Monoisotopic Mass: 272.085 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 369.000
• 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