Basic information
- CAS
136-85-6- Standard SMILES
Cc1ccc2n[nH]nc2c1- InChIKey
LRUDIIUSNGCQKF-UHFFFAOYSA-N- Molecular formula
- C7H7N3
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.06399722
Overview
5-methyl-1H-benzotriazole is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by a methyl group at position 5. It has a role as a xenobiotic and an environmental contaminant.
Names & identifiers
- Preferred name
- 5-Methyl-1H-benzotriazole
- IUPAC
- 5-methyl-2H-benzotriazole
- English name
- 5-Methyl-1H-benzotriazole
- Molecular formula
- C7H7N3
- Molecular weight
- 133.15
Names & synonyms
5-Methyl-1H-benzotriazole136-85-65-MethylbenzotriazoleTolutriazole5-Tolyltriazole1H-BENZOTRIAZOLE, 5-METHYL-6-Methylbenzotriazole5-Methyl-1,2,3-benzotriazole6-Methyl-1,2,3-benzotriazole1H-Benzotriazole, 6-methyl-DTXSID1038743O9DI72TU6U
Show more names
TOLYTRIAZOLE5MBT5-methyl-1h-benzotriazol6-Methyl-1H-benzotriazoleRetrocure GVulkalent TMAzimidotoluenem-Tolylazoimide
NSC-122012CHEBI:83455METHYL-1H-BENZOTRIAZOLE. 5-RefChem:53321205-265-85-Methyl-1H-benzo[d][1,2,3]triazole5-methyl-2H-benzotriazole6-tolyltriazole
Database identifiers
- CAS
136-85-6- PubChem CID
- 8705
- DTXSID
DTXSID1038743- ChEMBL
CHEMBL2148100- ChEBI
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
Chemical ClassesWaste-water effluent contaminant
PolymersRubber
LogP1.89
Physical DescriptionLarge Crystals
Collision Cross Section
124.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1038743]
124.64 Ų [M-H]-
Physicochemical properties
- Melting point
- 80 · 80-82 °C(lit.)
- Boiling point
- 210 · 210-212 °C12 mm Hg(lit.)
- Density
- 1.1873 · 1.1873 (rough estimate)
- vapor pressure
- 0.001 Pa · 0.001Pa at 25℃
- refractive index
- 1.5341 · 1.5341 (estimate)
- Flash point
- 210 · 210-212°C/12mm
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 202) of reports.
Danger
H302 (99%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 202 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1H-Benzotriazole, 6-methyl-
1H-Benzotriazole, 6-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Benzotriazole, 6-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 10-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23746
1H-Benzotriazole, 5-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (99%)
Toxicology
USGS Health-Based Screening Levels for Evaluating Water-Quality
5-Methyl-1H-benzotriazole
Waste-water effluent contaminant
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 550,000 - <1,000,000 lb
Consumer UsesCorrosion inhibitor
Industry UsesIntermediate
Use ClassificationCorrosion inhibitors -> Transformation products
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
1H-Benzotriazole, 6-methyl-: ACTIVE
Applications
Uses5-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.
General Description5-Methyl-1H-benzotriazole 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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…