6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one - ≥95% , CAS No.53391-72-3

CAS: 53391-72-3 Cat. No.: C349526 Molecular Weight: 272.68 EC Number: 964-477-5

GRADE & PURITY ≥95%

Synonyms

Q27466970 | AKOS000522234 | DTXSID50419865 | AB00090945-01 | SR-01000442904 | Oprea1_187298 | 6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one | VS-09078 | IFLab1_001694 | MFCD00791714 | BRD-K10192959-001-01-7 | SCHEMBL21629563 | HMS1416M22 | Oprea1_061370 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q27466970 | AKOS000522234 | DTXSID50419865 | AB00090945-01 | SR-01000442904 | Oprea1_187298 | 6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one | VS-09078 | IFLab1_001694 | MFCD00791714 | BRD-K10192959-001-01-7 | SCHEMBL21629563 | HMS1416M22 | Oprea1_061370 |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)Cl)O
• IUPAC Name: 6-chloro-7-hydroxy-4-phenylchromen-2-one
• InChIKey: TUQNFQUMZKUALD-UHFFFAOYSA-N
• INCHI: 1S/C15H9ClO3/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,17H
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)Cl)O
• Molecular Weight: 272.68
• Reaxy-Rn: 233791
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=233791&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Neoflavonoids
      • Subclass Neoflavones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: 7-hydroxycoumarins 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - 7-hydroxycoumarin - Hydroxycoumarin - Coumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - 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 neoflavones. These are neoflavonoids with a structure based on the 4-phenylcoumarin skeleton.
• 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: 272.680 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 272.024 Da
• Monoisotopic Mass: 272.024 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 387.000
• 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