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Chinoxalin-2(1H)-on
quinoxalin-2(1H)-one · Quinoxalinone · 2-QUINOXALINOL · QUINOXALIN-2-OL · 2-HYDROXYQUINOXALINE · Quinoxalinol · 2-Quinoxalone · 2-Quinazolone
Identifikatoren & physikalische Daten
| CAS No. | 1196-57-2 |
|---|---|
| Summenformel | C8H6N2O |
| Durchschnittliche Molmasse | 146,15 g/mol |
| Monoisotopische Masse | 146,04801281 g/mol |
| SMILES | O=c1cnc2ccccc2[nH]1 |
| InChIKey | FFRYUAVNPBUEIC-UHFFFAOYSA-N |
| PubChem CID | 14526 |
| ChEBI | CHEBI:38890 |
| EC No. | 214-815-6 |
| DTXSID | DTXSID6061604 |
| Lokaler Name | Chinoxalin-2(1H)-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 41,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 200 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP (Verteilungskoeffizient) | 0.8 |
| Schmelzpunkt | 271-272 °C (lit.) |
| Siedepunkt | 265.75°C (rough estimate) |
| Dichte | 1.2312 (rough estimate) |
| Brechungsindex | 1.4900 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Very Slightly, Heated) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 9.20±0.50(Predicted) |
| Farbe | Light Brown |
| InChI | InChI=1S/C8H6N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,10,11) |
| InChIKey | FFRYUAVNPBUEIC-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2)N=CC1=O |
| CAS Datenbank | 1196-57-2(CAS DataBase Reference) |
| NIST chemische Informationen | 2(1H)-quinoxalinone(1196-57-2) |
| EPA chemische Informationen | 2(1H)-Quinoxalinone (1196-57-2) |
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 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2(1H)-Quinoxalinone |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339900 |
| RTECS-Nr. | VD3630000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | mouse,LD50,intravenous,178mg/kg (178mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00285, |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/39-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Quinoxalinone is a metabolite of Quinalphos, and is known to photocatalytically destroy antioxidant vitamins and biogenic amines in vitro and is genotoxic to both light- and dark-exposed bacteria.