5-Chlorobenzotriazole - ≥98% , CAS No.94-97-3

CAS: 94-97-3 Cat. No.: C153445 Molecular Weight: 153.57 Beilstein Registry Number: 26,41 EC Number: 202-378-4

GRADE & PURITY ≥98%

Synonyms

NSC16507 | NSC-16507 | 1H-Benzotriazole, 5-chloro- | 6-chloro-1-h-benzotriazole | 6-Chloro-1H-benzotriazole | CAS-94-97-3 | NSC58361 | NSC-58361 | 6-chloro-benzotriazole | 8C7O46G78K | AKOS005061649 | InChI=1/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC16507 | NSC-16507 | 1H-Benzotriazole, 5-chloro- | 6-chloro-1-h-benzotriazole | 6-Chloro-1H-benzotriazole | CAS-94-97-3 | NSC58361 | NSC-58361 | 6-chloro-benzotriazole | 8C7O46G78K | AKOS005061649 | InChI=1/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H, (H, 8,

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183846
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183846
• Canonical Smiles: C1=CC2=NNN=C2C=C1Cl
• IUPAC Name: 5-chloro-2H-benzotriazole
• InChIKey: PZBQVZFITSVHAW-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
• Isomeric SMILES: C1=CC2=NNN=C2C=C1Cl
• WGK Germany: 3
• Molecular Weight: 153.57
• Beilstein: 26,41
• Reaxy-Rn: 509776
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509776&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Benzenoids Aryl chlorides Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Triazole - 1,2,3-triazole - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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

Associated Targets(Human)

DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)

Discover Target: DYRK1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 158 °C
• Molecular Weight: 153.570 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 153.009 Da
• Monoisotopic Mass: 153.009 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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. Zhenkun Deng, Bing Hu, Changliu He, Lihe Zhang, Xi Zhao, Xu Zhang.  (2024)  Benzotriazole aerobic biodegradation by activated sludge and Bacillus sp. DH-12: Performance, community succession, and transformation products characterization.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2024.113671]

2. Thanh Hai Pham, Viorel Chihaia, Phung K. Le, Do Ngoc Son.  (2024)  Experimental and Computational Insights into the Effects of -NH2 and -Cl Functional Groups on the Copper Corrosion Inhibition by Benzotriazole.  JOURNAL OF THE ELECTROCHEMICAL SOCIETY,  171  (11): (111502).  [PMID:] [10.1149/1945-7111/ad8d82]

3. Jiaru Ma, Qian Xiong, Fei Tian, Hengyu Wu, Fengqi Xie, Yanfen Chen, Qinglin Tang, Yuqin Zou, Xinyan Huang, Yousheng Liu, Guangguo Ying.  (2025)  Methanol-driven co-metabolic enhancement of benzotriazole and 5-chlorobenzotriazole degradation by Chlorella pyrenoidosa: Mechanisms, transformation pathways, and metabolic insights.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:41337961] [10.1016/j.jhazmat.2025.140672]