6,8-Dibromoflavone , CAS No.42079-81-2

CAS: 42079-81-2 Cat. No.: D1328827 PubChem CID: 987917

Storage

Room temperature

Shipped In

Normal

Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=CC(=C3)Br)Br

IUPAC Name

6,8-dibromo-2-phenylchromen-4-one

InChIKey

OTCPQWYHYLBCIW-UHFFFAOYSA-N

INCHI

1S/C15H8Br2O2/c16-10-6-11-13(18)8-14(9-4-2-1-3-5-9)19-15(11)12(17)7-10/h1-8H

Isomères SMILES

C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=CC(=C3)Br)Br

CAS alternatif

42079-81-2

PubChem CID

987917

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Flavonoids
      • Subclass Flavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavones
• Alternative Parents: Chromones Pyranones and derivatives Benzene and substituted derivatives Aryl bromides Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavone - Chromone - Benzopyran - 1-benzopyran - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
• 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: 380.030 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 379.887 Da
• Monoisotopic Mass: 377.889 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 388.000
• 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