3-(4-Bromophenyl)-7-hydroxy-4H-chromen-4-one - ≥95% , CAS No.96644-05-2

CAS: 96644-05-2 Cat. No.: H709742 Peso molecular: 317.13 PubChem CID: 5398367

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 3.5

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)Br
• IUPAC Name: 3-(4-bromophenyl)-7-hydroxychromen-4-one
• InChIKey: NGCRKXKWFTUSKG-UHFFFAOYSA-N
• INCHI: 1S/C15H9BrO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,17H
• Isómeros SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)Br
• PubChem CID: 5398367
• Peso molecular: 317.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Isoflavonoids
      • Subclass Isoflav-2-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Isoflavonoids
• Subclass: Isoflav-2-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavones
• Alternative Parents: Hydroxyisoflavonoids Chromones Pyranones and derivatives Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavone - Hydroxyisoflavonoid - Chromone - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Pyranone - Pyran - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Benzenoid - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
• 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: 317.130 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 315.974 Da
• Monoisotopic Mass: 315.974 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 385.000
• 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