GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)ONC2=O
• IUPAC Name: 5-methoxy-1,2-benzoxazol-3-one
• InChIKey: ZWYKCZNUTOPIQU-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO3/c1-11-5-2-3-7-6(4-5)8(10)9-12-7/h2-4H,1H3,(H,9,10)
• Molecular Weight: 165.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzisoxazoles
      • Subclass Benzisoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzisoxazoles
• Subclass: Benzisoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazolones
• Alternative Parents: Anisoles Alkyl aryl ethers Isoxazoles Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazolone - Anisole - Alkyl aryl ether - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - Lactam - Azacycle - Ether - Oxacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzisoxazolones. These are aromatic compounds containing a benzene ring fused to an isoxazolone moiety.
• 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: 165.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.043 Da
• Monoisotopic Mass: 165.043 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• 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