Identifikatoren & physikalische Daten
| CAS No. | 636-97-5 |
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| Summenformel | C7H7N3O3 |
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| Durchschnittliche Molmasse | 181,15 g/mol |
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| Monoisotopische Masse | 181,04874108 g/mol |
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| SMILES | NNC(=O)c1ccc([N+](=O)[O-])cc1 |
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| InChIKey | FKZXYJYTUSGIQE-UHFFFAOYSA-N |
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| PubChem CID | 3693744 |
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| ChEMBL | CHEMBL122072 |
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| ChEBI | CHEBI:66928 |
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| EC No. | 211-271-1 |
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| DTXSID | DTXSID2060913 |
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Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
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| Polarare Oberfläche (TPSA) | 101 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 206 |
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| LogP (Verteilungskoeffizient) | 0.35 |
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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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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