Identifikatoren & physikalische Daten
| CAS No. | 100214-79-7 |
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| Summenformel | C3H3N3O2 |
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| Durchschnittliche Molmasse | 113,08 g/mol |
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| Monoisotopische Masse | 113,02252634 g/mol |
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| SMILES | O=[N+]([O-])c1cnc[nH]1 |
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| InChIKey | VYDWQPKRHOGLPA-UHFFFAOYSA-N |
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| PubChem CID | 18208 |
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| ChEMBL | CHEMBL135599 |
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| ChEBI | CHEBI:64635 |
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| EC No. | 221-224-7 |
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| DTXSID | DTXSID9062803 |
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Chemische & physikalische Eigenschaften
| XLogP | 0 |
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| Polarare Oberfläche (TPSA) | 74,5 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 8 |
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| Formalladung | 0 |
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| Komplexität | 99,2 |
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| SpringerMaterials Properties | Chemical shift |
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| LogP (Verteilungskoeffizient) | -0.11 |
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| Ionization Efficiency | Positive2.482.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
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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 89 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | REACH registered substance: 4-nitroimidazole (EC: 221-224-7) |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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