5-Chlorobenzofurazan 3-oxide - ≥97% , CAS No.39060-31-6

CAS: 39060-31-6 Cat. No.: C469157 Peso molecular: 170.55 Número EC: 630-985-8

GRADE & PURITY ≥97%

Storage

Room temperature

Descripción general

Description

5-Chlorobenzofurazan 3-oxide is a benzofuroxan derivative. Its synthesis has been reported.5-Chlorobenzofurazan 3-oxide (6-Chlorobenzofuroxan) may be used in the synthesis of 3-methyl-2-phenylthioquinoxaline 1,4-dioxide derivative.

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=NO[N+](=C2C=C1Cl)[O-]
• IUPAC Name: 5-chloro-3-oxido-2,1,3-benzoxadiazol-3-ium
• InChIKey: CVHOKJCSOAHYAJ-UHFFFAOYSA-N
• INCHI: 1S/C6H3ClN2O2/c7-4-1-2-5-6(3-4)9(10)11-8-5/h1-3H
• Isómeros SMILES: C1=CC2=NO[N+](=C2C=C1Cl)[O-]
• WGK Alemania: 3
• Peso molecular: 170.55
• Reaxy-Rn: 610029
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=610029&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Furoxans Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Aryl chloride - Aryl halide - Furoxan - Benzenoid - Azole - Furazan - Oxadiazole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
• 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: 170.550 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 169.988 Da
• Monoisotopic Mass: 169.988 Da
• Topological Polar Surface Area: 51.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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