HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Methyl-1H-benzotriazol
METHYLBENZOTRIAZOLE · 1-Methyl-1H-benzo[d][1,2,3]triazole · N-Methylbenzotriazole · 1-METHYLBENZOTRIAZOLE · 1-methyl-1h-benzotriazol · 1H-BENZOTRIAZOLE, METHYL- · 1-METHYL-1H-BENZOTRIAZOLE · 1H-Benzotriazole,1-methyl-
Identifikatoren & physikalische Daten
| CAS No. | 13351-73-0 |
|---|---|
| Summenformel | C7H7N3 |
| Durchschnittliche Molmasse | 133,15 g/mol |
| Monoisotopische Masse | 133,06399722 g/mol |
| SMILES | Cn1nnc2ccccc21 |
| InChIKey | HXQHRUJXQJEGER-UHFFFAOYSA-N |
| PubChem CID | 25902 |
| ChEMBL | CHEMBL3086212 |
| EC No. | 236-401-4 |
| DTXSID | DTXSID40158150 |
| Lokaler Name | 1-Methyl-1H-benzotriazol |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 30,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 126 |
| Stoffklassen | Industrial compound |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 1.13 |
| Schmelzpunkt | 64-65°C |
| Siedepunkt | 155°C/17mmHg(lit.) |
| Dichte | 1.1873 (rough estimate) |
| Brechungsindex | 1.5341 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform, Methanol (Sparingly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 1.40±0.30(Predicted) |
| Farbe | White to Pale Beige |
| BRN | 118900 |
| InChI | InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 |
| InChIKey | HXQHRUJXQJEGER-UHFFFAOYSA-N |
| SMILES | N1(C)C2=CC=CC=C2N=N1 |
| CAS Datenbank | 13351-73-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (33.3%) |
| Zollcode | 2933998090 |
| RTECS-Nr. | DM1330000 |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
A benzotriazole derivative with potential inhibitory effect on protease enzymes chymotrypsin, trypsin and papain.