Identifikatoren & physikalische Daten
| CAS No. | 441717-61-9 |
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| Summenformel | C17H16N2O3 |
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| Durchschnittliche Molmasse | 296,32 g/mol |
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| Monoisotopische Masse | 296,11609238 g/mol |
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| SMILES | COC(=O)c1nn(Cc2ccc(OC)cc2)c2ccccc12 |
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| InChIKey | APGOKZLDEQLDRR-UHFFFAOYSA-N |
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| PubChem CID | 17859014 |
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| ChEMBL | CHEMBL5492601 |
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| EC No. | 807-255-4 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
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| Polarare Oberfläche (TPSA) | 53,4 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 5 |
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| Schwere Atome | 22 |
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| Formalladung | 0 |
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| Komplexität | 382 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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