3-(2-oxo-2-phenylethyl)-2H-1,4-benzoxazin-2-one - ≥97% , CAS No.61553-69-3

CAS: 61553-69-3 Cat. No.: O1020051 Molecular Weight: 265.260 EC Number: 843-558-8

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)CC2=NC3=CC=CC=C3OC2=O
• IUPAC Name: 3-phenacyl-1,4-benzoxazin-2-one
• InChIKey: FQENJNZYUGCSGH-UHFFFAOYSA-N
• INCHI: 1S/C16H11NO3/c18-14(11-6-2-1-3-7-11)10-13-16(19)20-15-9-5-4-8-12(15)17-13/h1-9H,10H2
• Molecular Weight: 265.260

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoxazines Benzoyl derivatives Aryl alkyl ketones Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Benzoxazine - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aldehyde - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl 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

Chemical and Physical Properties

• Molecular Weight: 265.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 265.074 Da
• Monoisotopic Mass: 265.074 Da
• Topological Polar Surface Area: 55.700 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