HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 756589Erstellt: 27. Oktober 2026
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
Oxirane, 2-[4-(phenylMethoxy)ethyl]- · Methyl 4-(pyrrolidin-1-ylmethyl)benzoate · Benzoic acid, 4-(1-pyrrolidinylmethyl)-, methyl ester
https://huagongshe.com/de/chemical/756589
Identifikatoren & physikalische Daten
| CAS No. | 160598-45-8 |
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| Summenformel | C13H17NO2 |
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| Durchschnittliche Molmasse | 219,28 g/mol |
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| Monoisotopische Masse | 219,12592879 g/mol |
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| SMILES | COC(=O)c1ccc(CN2CCCC2)cc1 |
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| InChIKey | HWBHHIBLFOMXJM-UHFFFAOYSA-N |
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| PubChem CID | 756589 |
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| ChEMBL | CHEMBL5492759 |
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| EC No. | 691-426-1 |
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| DTXSID | DTXSID20353868 |
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Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
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| Polarare Oberfläche (TPSA) | 29,5 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 4 |
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| Schwere Atome | 16 |
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| Formalladung | 0 |
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| Komplexität | 228 |
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| Siedepunkt | 313.0±25.0 °C(Predicted) |
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| Dichte | 1.118±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | 2-8°C |
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| pKa (Säurekonstante) | 9.34±0.20(Predicted) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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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| Zollcode | 2916310090 |
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