[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetic acid - ≥97% , CAS No.130181-10-1

CAS: 130181-10-1 Cat. No.: C1050080 PubChem CID: 732442

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)Cl)OCC(=O)O
• IUPAC Name: 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetic acid
• InChIKey: UNEWDNFSEHCUCG-UHFFFAOYSA-N
• INCHI: 1S/C17H11ClO5/c18-13-6-12-11(10-4-2-1-3-5-10)7-17(21)23-14(12)8-15(13)22-9-16(19)20/h1-8H,9H2,(H,19,20)
• Isómeros SMILES: C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=C(C=C23)Cl)OCC(=O)O
• PubChem CID: 732442

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Neoflavonoids
• Subclass: Neoflavones
• Intermediate Tree Nodes: Not available
• Direct Parent: Neoflavones
• Alternative Parents: Phenoxyacetic acid derivatives Coumarins and derivatives 1-benzopyrans Pyranones and derivatives Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylcoumarin - Phenoxyacetate - Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 330.700 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 330.03 Da
• Monoisotopic Mass: 330.03 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 497.000
• 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