Identifikatoren & physikalische Daten
| CAS No. | 643-43-6 |
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| Summenformel | C8H6N2O6 |
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| Durchschnittliche Molmasse | 226,14 g/mol |
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| Monoisotopische Masse | 226,02258591 g/mol |
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| SMILES | O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] |
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| InChIKey | KCNISYPADDTFDO-UHFFFAOYSA-N |
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| PubChem CID | 221513 |
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| ChEMBL | CHEMBL1741495 |
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| EC No. | 211-398-2 |
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| DTXSID | DTXSID20862349 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
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| Polarare Oberfläche (TPSA) | 129 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 6 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 16 |
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| Formalladung | 0 |
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| Komplexität | 307 |
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| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
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| Dampfdruck | 0.00000061 [mmHg] |
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| Physical Description | Powder[Alfa Aesar MSDS] |
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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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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