HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-Nitrobenzothiazol
6-nitrobenzo[d]thiazole · 6-Nitrobenzothiazol · 6-NITROBENZOTHIAZOLE · Benzothiazole, 6-nitro- · NBT 6-Nitrobenzothiazole · 6-Nitrobenzothiazole 99% · 6-NITROBENZOTHIAZOLE 98+% · 6-Nitro-1,3-benzothiazole
Identifikatoren & physikalische Daten
| CAS No. | 2942-06-5 |
|---|---|
| Summenformel | C7H4N2O2S |
| Durchschnittliche Molmasse | 180,19 g/mol |
| Monoisotopische Masse | 179,99934837 g/mol |
| SMILES | O=[N+]([O-])c1ccc2ncsc2c1 |
| InChIKey | QLUFBCVWKTWKBF-UHFFFAOYSA-N |
| PubChem CID | 76256 |
| EC No. | 220-933-9 |
| DTXSID | DTXSID10183636 |
| Lokaler Name | 6-Nitrobenzothiazol |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 87 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 194 |
| Schmelzpunkt | 175-178 °C (lit.) |
| Siedepunkt | 333.7±15.0 °C(Predicted) |
| Dichte | 1.525±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | -1.33±0.10(Predicted) |
| BRN | 7824 |
| InChI | InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H |
| InChIKey | QLUFBCVWKTWKBF-UHFFFAOYSA-N |
| SMILES | S1C2=CC([N+]([O-])=O)=CC=C2N=C1 |
| CAS Datenbank | 2942-06-5(CAS DataBase Reference) |
| NIST chemische Informationen | 6-Nitrobenzothiazole(2942-06-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29342000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
6-Nitrobenzothiazole may be used in the preparation of 4-amino-3-sulfanylbenzonitrile and 2-amino-5-nitrobenzothiole, via alkaline hydrolysis.