Triazoxid - analytical standard , CAS No.72459-58-6

CAS: 72459-58-6 Cat. No.: T114997 Molecular Weight: 247.64 Beilstein Registry Number: 617803 EC Number: 276-668-4 PubChem CID: 93422

GRADE & PURITY Analytical standard

Synonyms

7-Chloro-3-(1H-imidazol-1-yl)-1,2,4-benzotriazine 1-oxide | 7-chloro-3-imidazol-1-yl-1-oxido-1,2,4-benzotriazin-1-ium | DTXSID3058169 | TRIAZOXIDE [MI] | 1,2,4-Benzotriazine, 7-chloro-3-(1H-imidazol-1-yl)-, 1-oxide | CHEBI:83335 | 1C2N58DT4P | XCA45958 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7-Chloro-3-(1H-imidazol-1-yl)-1, 2, 4-benzotriazine 1-oxide | 7-chloro-3-imidazol-1-yl-1-oxido-1, 2, 4-benzotriazin-1-ium | DTXSID3058169 | TRIAZOXIDE [MI] | 1, 2, 4-Benzotriazine, 7-chloro-3-(1H-imidazol-1-yl)-, 1-oxide | CHEBI:83335 | 1C2N58DT4P | XCA45958 |

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-]
• IUPAC Name: 7-chloro-3-imidazol-1-yl-1-oxido-1,2,4-benzotriazin-1-ium
• InChIKey: IQGKIPDJXCAMSM-UHFFFAOYSA-N
• INCHI: 1S/C10H6ClN5O/c11-7-1-2-8-9(5-7)16(17)14-10(13-8)15-4-3-12-6-15/h1-6H
• Isomeric SMILES: C1=CC2=C(C=C1Cl)[N+](=NC(=N2)N3C=CN=C3)[O-]
• WGK Germany: 3
• PubChem CID: 93422
• UN Number: 2811
• Molecular Weight: 247.64
• Beilstein: 617803

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,2,4-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,2,4-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-triazines
• Alternative Parents: N-substituted imidazoles Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl chloride - Aryl halide - N-substituted imidazole - Benzenoid - 1,2,4-triazine - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 2, and 4.
• External Descriptors: imidazoles - organochlorine compound - N-oxide - benzotriazines - imidazole fungicide

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

• Flash Point(°F): >100 °C
• Flash Point(°C): >100°C
• Melt Point(°C): 178-182°C
• Molecular Weight: 247.640 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 247.026 Da
• Monoisotopic Mass: 247.026 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 281.000
• 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

References

1. Kai Zhang, Dan Hou, Dongping Wu, Yanxia Li, Xuemei He, Tingting Sun, Jianhua Xiong, Xiaoning Liao.  (2024)  A nonenzymatic electrochemical sensor for highly sensitive detection of thiophanate methyl based on MWCNTs functionalized bimetallic Fe/Cu MOF.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.107144]

2. Xuemei He, Xiaoyao Luo, Licheng Chen, Yanxia Li, Tingting Sun, Wei Xiao, Wenmin Wang, Jianhua Xiong, Xiaoning Liao.  (2025)  Gold nanoparticles and carboxylated carbon nanotubes co-functionalized black phosphorene for ultrasensitive electrochemical detection of benomyl residues.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.108043]