4-Nitrobenzo[D]Oxazol-2(3H)-One - ≥97% , CAS No.28955-71-7

CAS: 28955-71-7 Cat. No.: N691371 Peso molecular: 180.12 Número EC: 184-056-2 PubChem CID: 15933958

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(=C2C(=C1)OC(=O)N2)[N+](=O)[O-]
• IUPAC Name: 4-nitro-3H-1,3-benzoxazol-2-one
• InChIKey: IXZMRVOOBBPFIZ-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O4/c10-7-8-6-4(9(11)12)2-1-3-5(6)13-7/h1-3H,(H,8,10)
• Isómeros SMILES: C1=CC(=C2C(=C1)OC(=O)N2)[N+](=O)[O-]
• PubChem CID: 15933958
• Peso molecular: 180.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxazoles
      • Subclass Benzoxazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxazoles
• Subclass: Benzoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazolones
• Alternative Parents: Nitroaromatic compounds Benzenoids Oxazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazolone - Nitroaromatic compound - Benzenoid - Azole - Oxazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic salt - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxazolones. These are organic compounds containing a benzene fused to an oxazole ring (a five-member aliphatic ring with three carbon atoms, one oxygen atom, and one nitrogen atom) bearing a ketone 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: 180.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.017 Da
• Monoisotopic Mass: 180.017 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 249.000
• 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