Coumarin, 4-hydroxy-3-phenyl- - ≥95% , CAS No.1786-05-6

CAS: 1786-05-6 Cat. No.: C1067997 Numero EC: 661-500-8 PubChem CID: 54688870

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3OC2=O)O
• IUPAC Name: 4-hydroxy-3-phenylchromen-2-one
• InChIKey: CBHMYFPBBDCWSY-UHFFFAOYSA-N
• INCHI: 1S/C15H10O3/c16-14-11-8-4-5-9-12(11)18-15(17)13(14)10-6-2-1-3-7-10/h1-9,16H
• Isomeri SMILES: C1=CC=C(C=C1)C2=C(C3=CC=CC=C3OC2=O)O
• CAS alternativo: 1786-05-6,109569-13-3
• PubChem CID: 54688870

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isoflavonoids
• Subclass: Hydroxyisoflavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyisoflavonoids
• Alternative Parents: Isoflav-3-enones 4-hydroxycoumarins 1-benzopyrans Pyranones and derivatives Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflav-3-enone skeleton - 4-hydroxycoumarin - Hydroxycoumarin - Coumarin - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Lactone - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 238.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 238.063 Da
• Monoisotopic Mass: 238.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 366.000
• 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