1-(3-Phenyl-2,1-benzoxazol-5-yl)ethanone - ≥97% , CAS No.57844-94-7

CAS: 57844-94-7 Cat. No.: P1041242 Peso molecular: 237.26 PubChem CID: 947570

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: CC(=O)C1=CC2=C(ON=C2C=C1)C3=CC=CC=C3
• IUPAC Name: 1-(3-phenyl-2,1-benzoxazol-5-yl)ethanone
• InChIKey: VQFCWDRAGUGXCP-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO2/c1-10(17)12-7-8-14-13(9-12)15(18-16-14)11-5-3-2-4-6-11/h2-9H,1H3
• Isómeros SMILES: CC(=O)C1=CC2=C(ON=C2C=C1)C3=CC=CC=C3
• PubChem CID: 947570
• Peso molecular: 237.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Acetophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Acetophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetophenones
• Alternative Parents: Aryl alkyl ketones Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetophenone - Aryl ketone - Aryl alkyl ketone - Azole - Isoxazole - Heteroaromatic compound - Ketone - Oxacycle - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.
• 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: 237.250 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 237.079 Da
• Monoisotopic Mass: 237.079 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 312.000
• 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