Grundinformationen
- CAS
136-85-6- Standard-SMILES
Cc1ccc2n[nH]nc2c1- InChIKey
LRUDIIUSNGCQKF-UHFFFAOYSA-N- Summenformel
- C7H7N3
- Durchschnittliche Molmasse
- 133,15 g/mol
- Monoisotopische Masse
- 133,06399722
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- 5-Methyl-1H-benzotriazole
- IUPAC
- 5-methyl-2H-benzotriazole
- Lokaler Name
- 5-Methyl-1H-benzotriazol
- Englischer Name
- 5-Methyl-1H-benzotriazole
- Summenformel
- C7H7N3
- Molmasse
- 133.15
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
136-85-6- PubChem CID
- 8705
- DTXSID
DTXSID1038743- ChEMBL
CHEMBL2148100
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 41,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 126
Experimentelle und physikochemische Eigenschaften
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]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 80 · 80-82 °C(lit.)
- Siedepunkt
- 210 · 210-212 °C12 mm Hg(lit.)
- Dichte
- 1.1873 · 1.1873 (rough estimate)
- Dampfdruck
- 0.001 Pa · 0.001Pa at 25℃
- Brechungsindex
- 1.5341 · 1.5341 (estimate)
- Flammpunkt
- 210 · 210-212°C/12mm
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Toxikologische Informationen
USGS Health-Based Screening Levels for Evaluating Water-Quality
5-Methyl-1H-benzotriazole
Waste-water effluent contaminant
Chemie und Industrie
Verwendung und Herstellung
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
Anwendungen
Verwenden5-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.
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