6-Bromo-2-(2-fluorophenyl)chromen-4-one - ≥98% , CAS No.213894-67-8

CAS: 213894-67-8 Cat. No.: B1277089 Molecular Weight: 319.12

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)Br)F
• IUPAC Name: 6-bromo-2-(2-fluorophenyl)chromen-4-one
• InChIKey: DAYQXLQRTQODQF-UHFFFAOYSA-N
• INCHI: 1S/C15H8BrFO2/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8H
• Molecular Weight: 319.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Flavones
• Alternative Parents: Chromones Pyranones and derivatives Fluorobenzenes Aryl fluorides Aryl bromides Heteroaromatic compounds Oxacyclic compounds Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavone - Chromone - Benzopyran - 1-benzopyran - Pyranone - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organofluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen 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

Chemical and Physical Properties

• Molecular Weight: 319.120 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 317.969 Da
• Monoisotopic Mass: 317.969 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 396.000
• 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