5-Methyl-1H-benzotriazole - ≥99% , CAS No.136-85-6

CAS: 136-85-6 Cat. No.: M158122 Molecular Weight: 133.15 Beilstein Registry Number: 116658 EC Number: 205-265-8

GRADE & PURITY ≥99%

Synonyms

5-Methyl-1,2,3-benzotriazole | 5-Methyl-1H-benzo[d][1,2,3]triazole | 5-Methylbenzotriazole | 6-tolyltriazole | 5-Methyl-1H-benzo-1,2,3-triazole | 6(or7)-Methyl-1H-benzo[d][1,2,3]triazole | NCGC00356952-01 | Retrocure G (Salt/Mix) | 1H-Benzotriazole, 6-met

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Describtion:

It is an active component of aircraft deicing and anti-icing fluid. It prevents the corrosion of copper and brass in a variety of corrosive environments.

Product Application:

5-Methyl-1H-benzotriazole was used in determination of benzothiazoles and benzotriazoles in waste water samples by GC-MS. It is also used as a potential nitrification inhibitor of urea fertilizer in agricultural soils.

Specifications

Synonyms

5-Methyl-1, 2, 3-benzotriazole | 5-Methyl-1H-benzo[d][1, 2, 3]triazole | 5-Methylbenzotriazole | 6-tolyltriazole | 5-Methyl-1H-benzo-1, 2, 3-triazole | 6(or7)-Methyl-1H-benzo[d][1, 2, 3]triazole | NCGC00356952-01 | Retrocure G (Salt/Mix) | 1H-Benzotriazole, 6-met

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504751719
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751719
• Canonical Smiles: CC1=CC2=NNN=C2C=C1
• IUPAC Name: 5-methyl-2H-benzotriazole
• InChIKey: LRUDIIUSNGCQKF-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
• Isomeric SMILES: CC1=CC2=NNN=C2C=C1
• WGK Germany: 3
• RTECS: DM1400000
• Molecular Weight: 133.15
• Beilstein: 116658
• Reaxy-Rn: 508886
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508886&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 Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Benzenoid - Heteroaromatic compound - 1,2,3-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen 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: benzotriazoles

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chloroform, methanol, water (6.0 g/l at 25° C), ethanol, and toluene (slightly).
• Sensitivity: Heat sensitive
• Boil Point(°C): 210-212°C/12mmHg
• Melt Point(°C): 83 °C
• Molecular Weight: 133.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 133.064 Da
• Monoisotopic Mass: 133.064 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• 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. Jie Ding, Zijun Yan, Lanqi Feng, Fuwan Zhai, Xiao Chen, Yuwei Xu, Siqun Tang, Chao Huang, Laicai Li, Ning Pan, Yi He, Yongdong Jin, Chuanqin Xia.  (2019)  Benzotriazole decorated graphene oxide for efficient removal of U(VI).  ENVIRONMENTAL POLLUTION,      [PMID:31310872] [10.1016/j.envpol.2019.06.109]

2. 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]

3. Xiaoxiao Chen, Qianyi Huang, Rui Hou, Shan Liu, Hengxiang Li, Tiantian Chen, Xiangrong Xu.  (2025)  Benzotriazole (BT) and benzothiazole (BTH) derivatives as emerging marine pollutants in the Pearl River Estuary: Spatiotemporal distribution, environmental fates, and ecological risks.  ENVIRONMENTAL POLLUTION,      [PMID:40675245] [10.1016/j.envpol.2025.126840]

4. Chong Fu, Zuxin Fan, Dong Xiao, Guangming Tian, Yan Hou, Yunlong Wu, Rui Qu, Jing Zheng, Wan Yi, Xiaowei Zhou.  (2025)  Inhibition behavior of benzotriazole derivatives for SAC305 solder alloy in an organic acid environment: experimental and theoretical investigations.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2025.164031]

5. Yuchen Wang, Qianyi Huang, Siqi Zhang, Shan Liu, Hengxiang Li, Xiaodong Wang, Yan Wang, Rui Hou, Xiangrong Xu.  (2025)  In Vitro metabolism of six representative organic UV stabilizers (OUVs) in marine fish liver microsomes: Kinetics, mechanisms and bioaccumulation evaluation.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:40220380] [10.1016/j.jhazmat.2025.138211]