3-(4-chlorophenyl)-6-hydroxy-4-methyl-2H-chromen-2-one - ≥95% , CAS No.720674-96-4

CAS: 720674-96-4 Cat. No.: C995374 Molecular Weight: 286.710

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)OC2=C1C=C(C=C2)O)C3=CC=C(C=C3)Cl
• IUPAC Name: 3-(4-chlorophenyl)-6-hydroxy-4-methylchromen-2-one
• InChIKey: VQSVJGFIHBAURU-UHFFFAOYSA-N
• INCHI: 1S/C16H11ClO3/c1-9-13-8-12(18)6-7-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3
• Molecular Weight: 286.710

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isoflavonoids
      • Subclass Hydroxyisoflavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isoflavonoids
• Subclass: Hydroxyisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyisoflavonoids
• Alternative Parents: Isoflav-3-enones Hydroxycoumarins 1-benzopyrans Pyranones and derivatives Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflav-3-enone skeleton - Hydroxyisoflavonoid - Hydroxycoumarin - Coumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Pyranone - Aryl chloride - Aryl halide - Pyran - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.
• 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: 286.710 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 286.04 Da
• Monoisotopic Mass: 286.04 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 423.000
• 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