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2-Cyano-6-methoxy benzothiazole
NSC 377382 · 2-CYANO-6-METHOXYBENZOTIAZOLE · 6-Methoxy-2-cyanobenzothiazole · 2-CYANO-6-METHOXYBENZOTHIAZOLE · 2-Cyano-6-methaxybenzothiazole · 2-cyano-6-methoxy benzothiozale · 2-Cyano-6-methoxybenzothiazole,99% · 2-Cyano-6-methoxybenzothiazole >2-CYANO-6-METHOXY BENZOTHIAZOLE 98%
Identifikatoren & physikalische Daten
| CAS No. | 943-03-3 |
|---|---|
| Summenformel | C9H6N2OS |
| Durchschnittliche Molmasse | 190,22 g/mol |
| Monoisotopische Masse | 190,02008381 g/mol |
| SMILES | COc1ccc2nc(C#N)sc2c1 |
| InChIKey | DEWDWBYQOFXKIH-UHFFFAOYSA-N |
| PubChem CID | 342109 |
| EC No. | 624-829-8 |
| DTXSID | DTXSID00321545 |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 237 |
| Schmelzpunkt | 129-131 °C (lit.) |
| Siedepunkt | 334.9±34.0 °C(Predicted) |
| Dichte | 1.2938 (rough estimate) |
| Brechungsindex | 1.6800 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | chloroform: soluble5%, clear, colorless to faintly yellow |
| pKa (Säurekonstante) | -1.49±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to light yellow |
| InChI | InChI=1S/C9H6N2OS/c1-12-6-2-3-7-8(4-6)13-9(5-10)11-7/h2-4H,1H3 |
| InChIKey | DEWDWBYQOFXKIH-UHFFFAOYSA-N |
| SMILES | S1C2=CC(OC)=CC=C2N=C1C#N |
| CAS Datenbank | 943-03-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 40 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 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3439 |
| Zollcode | 29341000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36-36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Cyano-6-methoxybenzothiazole has been used in the synthesis of:firefly luciferin via condensation with cysteineluciferin β-glycosides, substrates for novel ultrasensitive enzyme assays