Identifikatoren & physikalische Daten
| CAS No. | 1078-21-3 |
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| Summenformel | C10H13NO2 |
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| Durchschnittliche Molmasse | 179,22 g/mol |
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| Monoisotopische Masse | 179,09462866 g/mol |
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| SMILES | NCC(CC(=O)O)c1ccccc1 |
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| InChIKey | DAFOCGYVTAOKAJ-UHFFFAOYSA-N |
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| PubChem CID | 14113 |
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| ChEMBL | CHEMBL315818 |
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| ChEBI | CHEBI:136039 |
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| EC No. | 214-079-6 |
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| DTXSID | DTXSID70870838 |
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Chemische & physikalische Eigenschaften
| XLogP | -1,6 |
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| Polarare Oberfläche (TPSA) | 63,3 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 164 |
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| Arzneimittel | Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (75%): 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 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 | Skin Irrit. 2 (75%) |
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