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Methyl-4-(indol-3-yl)butyrat
Methyl 4-(1H-indol-3-yl)butanoate · METHYL 3-INDOLEBUTYRATE · Methyl indole-3-butyrate · methyl 4-(indol-3-yl)butyrate · Indole-3-butyric acid methyl ester · 1H-Indole-3-butyric acid methyl ester · 1H-Indole-3-butanoic acid methyl ester · INDOLE-3-BUTYRIC ACIDMETHYL ESTER (IBAMe)
Identifikatoren & physikalische Daten
| CAS No. | 15591-70-5 |
|---|---|
| Summenformel | C13H15NO2 |
| Durchschnittliche Molmasse | 217,26 g/mol |
| Monoisotopische Masse | 217,11027872 g/mol |
| SMILES | COC(=O)CCCc1c[nH]c2ccccc12 |
| InChIKey | ZEJUFCOACOWDPP-UHFFFAOYSA-N |
| PubChem CID | 85010 |
| EC No. | 239-658-0 |
| DTXSID | DTXSID90165990 |
| Lokaler Name | Methyl-4-(indol-3-yl)butyrat |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 242 |
| Schmelzpunkt | 73-74 °C |
| Siedepunkt | 382.3±25.0 °C(Predicted) |
| Dichte | 1.157±0.06 g/cm3(Predicted) |
| pKa (Säurekonstante) | 17.21±0.30(Predicted) |
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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
Indole-3-butyric Acid Methyl Ester is a reactant used in the synthetic preparation of the common precursor, 4-[4-(1H-indol-3-yl)butyl]piperazine.