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2,1,3-Benzothiadiazol
Benzo[c][1,2,5]thiadiazole · Benzo[1,2,5]thiadiazole · 2-Thia-1,3-diaza-2H-isoindene · PIAZTHIOLE · Benzisothiadiazole · BENZO-2,1,3-THIADIAZOLE · 3-Benzothiadiazole · 2,1,3-BENZOTHIADIAZOLE
Identifikatoren & physikalische Daten
| CAS No. | 273-13-2 |
|---|---|
| Summenformel | C6H4N2S |
| Durchschnittliche Molmasse | 136,18 g/mol |
| Monoisotopische Masse | 136,00951913 g/mol |
| SMILES | c1ccc2nsnc2c1 |
| InChIKey | PDQRQJVPEFGVRK-UHFFFAOYSA-N |
| PubChem CID | 67502 |
| ChEMBL | CHEMBL283327 |
| EC No. | 205-985-2 |
| DTXSID | DTXSID3059767 |
| Lokaler Name | 2,1,3-Benzothiadiazol |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 54 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 95,2 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Schmelzpunkt | 42-44 °C (lit.) |
| Siedepunkt | 206 °C (lit.) |
| Dichte | 1.323 (estimate) |
| Brechungsindex | 1.5300 (estimate) |
| Flammpunkt | 203 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Solubility in methanol almost transparent. |
| Aggregatzustand | Low Melting Solid |
| pKa (Säurekonstante) | 0.37±0.33(Predicted) |
| Farbe | Colorless to white to pale yellow |
| BRN | 112408 |
| InChI | InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H |
| InChIKey | PDQRQJVPEFGVRK-UHFFFAOYSA-N |
| SMILES | N1=C2C=CC=CC2=NS1 |
| CAS Datenbank | 273-13-2(CAS DataBase Reference) |
| NIST chemische Informationen | 2,1,3-Benzothiadiazole(273-13-2) |
| EPA chemische Informationen | 2,1,3-Benzothiadiazole (273-13-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29349990 |
| RTECS-Nr. | DM2580000 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 22-24/25-36/37/39-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
The product is used as an industrial solvent, and pharmaceutical intermediates for organic synthesis and used nitrocellulose and other resin, wax, fatty, dyes and other solvents.