5-Chloro-4-nitro-2,1,3-benzoxadiazole - ≥95% , CAS No.5714-17-0

CAS: 5714-17-0 Cat. No.: C1364404 Molecular Weight: 199.55 EC Number: 853-681-9 PubChem CID: 533911

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=NON=C2C(=C1Cl)[N+](=O)[O-]
• IUPAC Name: 5-chloro-4-nitro-2,1,3-benzoxadiazole
• InChIKey: JJXNKZYCHQVCND-UHFFFAOYSA-N
• INCHI: 1S/C6H2ClN3O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
• Isomeric SMILES: C1=CC2=NON=C2C(=C1Cl)[N+](=O)[O-]
• PubChem CID: 533911
• Molecular Weight: 199.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxadiazoles
• Alternative Parents: Nitroaromatic compounds Benzenoids Aryl chlorides Heteroaromatic compounds Furazans Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxadiazole - Nitroaromatic compound - Aryl chloride - Aryl halide - Benzenoid - Azole - Furazan - Oxadiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 199.550 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 198.978 Da
• Monoisotopic Mass: 198.978 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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