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1,1'-Thiocarbonyldi-2(1H)-pyridone
1,1'-Thiocarbonylbis(pyridin-2(1H)-one) · N,N’-thiocarbonyldipyridone · 1,1'-Thiocarbonyldi-2(1H)-pyri · Thiocarbonyldi[2(1H)-pyridone] · 1,1'-Thiocarbonyldi-2,2'-pyridone · 1,1'-THIOCARBONYLDI-2(1H)-PYRIDON · 1,1'-Thiocarbonyldi-2(1H)-pyridone · 1,1'-Carbonothioylbis[2(1H)-pyridinone
Identifikatoren & physikalische Daten
| CAS No. | 102368-13-8 |
|---|---|
| Summenformel | C11H8N2O2S |
| Durchschnittliche Molmasse | 232,26 g/mol |
| Monoisotopische Masse | 232,0306485 g/mol |
| SMILES | O=c1ccccn1C(=S)n1ccccc1=O |
| InChIKey | KXMMNJQMGILZDB-UHFFFAOYSA-N |
| PubChem CID | 853162 |
| EC No. | 629-138-5 |
| DTXSID | DTXSID80357403 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 72,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 432 |
| Schmelzpunkt | 163-166 °C(lit.) |
| Siedepunkt | 385.2±25.0 °C(Predicted) |
| Dichte | 1.485 |
| Lagerbedingungen | Inert atmosphere,Store in freezer, under -20°C |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | -1.70±0.23(Predicted) |
| Farbe | Light yellow to Brown |
| InChI | InChI=1S/C11H8N2O2S/c14-9-5-1-3-7-12(9)11(16)13-8-4-2-6-10(13)15/h1-8H |
| InChIKey | KXMMNJQMGILZDB-UHFFFAOYSA-N |
| SMILES | C(N1C(=O)C=CC=C1)(N1C(=O)C=CC=C1)=S |
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 52 reports by companies from 6 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 | 2933.79.8500 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
1,1'-Thiocarbonyldi-2(1H)-pyridone is used in the preparation of thio-analogs of thioureas, sulforaphane and 2-furan-2-yl-3-hydroxy-6-isothiocyanato-chromen-4-one. It is involved in the preparation of norbiotinamine and its reactive derivatives such as isothiocyanates.