5-Nitrobenzo[d]isoxazol-3-ol - ≥95% , CAS No.36238-80-9

CAS: 36238-80-9 Cat. No.: N736235 Peso molecular: 180.12 PubChem CID: 12591252

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Propiedades del producto

• ALogP: 1

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NO2
• IUPAC Name: 5-nitro-1,2-benzoxazol-3-one
• InChIKey: NPKARQNMFDJQQO-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O4/c10-7-5-3-4(9(11)12)1-2-6(5)13-8-7/h1-3H,(H,8,10)
• Isómeros SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NO2
• PubChem CID: 12591252
• Peso molecular: 180.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzisoxazoles
• Subclass: Benzisoxazolones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzisoxazolones
• Alternative Parents: Nitroaromatic compounds Benzenoids Heteroaromatic compounds Isoxazoles Lactams Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Organic salts Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzisoxazolone - Nitroaromatic compound - Benzenoid - Azole - Isoxazole - Heteroaromatic compound - Lactam - 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 - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Descripción: 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

Mecanismos de acción

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