Identifikatoren & physikalische Daten
| CAS No. | 3251-69-2 |
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| Summenformel | C5H7ClN2O2 |
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| Durchschnittliche Molmasse | 162,57 g/mol |
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| Monoisotopische Masse | 162,01960514 g/mol |
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| SMILES | Cl.O=C(O)Cc1cnc[nH]1 |
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| InChIKey | MWHLCFYPFGFBQO-UHFFFAOYSA-N |
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| PubChem CID | 145685 |
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| ChEMBL | CHEMBL1256325 |
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| EC No. | 221-840-6 |
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| DTXSID | DTXSID00186237 |
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Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 66 |
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| H-Brücken-Donoren | 3 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 10 |
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| Formalladung | 0 |
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| Komplexität | 116 |
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| Löslichkeit | >24.4 [ug/mL] (The mean of the results at pH 7.4) |
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Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.WarningH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (25%) |
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