2H-1-Benzopyran-2-one, 3-benzoyl-6-bromo- - ≥95% , CAS No.2199-85-1

CAS: 2199-85-1 Cat. No.: H1038678 Peso molecular: 329.15 PubChem CID: 866321

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)C2=CC3=C(C=CC(=C3)Br)OC2=O
• IUPAC Name: 3-benzoyl-6-bromochromen-2-one
• InChIKey: OXSWLSMWLZZECK-UHFFFAOYSA-N
• INCHI: 1S/C16H9BrO3/c17-12-6-7-14-11(8-12)9-13(16(19)20-14)15(18)10-4-2-1-3-5-10/h1-9H
• Isómeros SMILES: C1=CC=C(C=C1)C(=O)C2=CC3=C(C=CC(=C3)Br)OC2=O
• PubChem CID: 866321
• Peso molecular: 329.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Coumarins and derivatives 1-benzopyrans Benzoyl derivatives Pyranones and derivatives Aryl bromides Heteroaromatic compounds Lactones Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Coumarin - Benzopyran - 1-benzopyran - Benzoyl - Pyranone - Benzenoid - Pyran - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
• 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: 329.140 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 327.974 Da
• Monoisotopic Mass: 327.974 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 437.000
• 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