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Ethylindol-2-carboxylat
ETHYL 1H-INDOLE-2-CARBOXYLATE · 2-CARBETHOXYINDOLE · ICA-OEt · NSC 10076 · TIMTEC-BB SBB003670 · Ethyl indole-2-carbo · SPECS AF-966/00545036 · 2-Ethoxycarbonylindole
Identifikatoren & physikalische Daten
| CAS No. | 3770-50-1 |
|---|---|
| Summenformel | C11H11NO2 |
| Durchschnittliche Molmasse | 189,21 g/mol |
| Monoisotopische Masse | 189,07897859 g/mol |
| SMILES | CCOC(=O)c1cc2ccccc2[nH]1 |
| InChIKey | QQXQAEWRSVZPJM-UHFFFAOYSA-N |
| PubChem CID | 73125 |
| ChEMBL | CHEMBL84245 |
| EC No. | 223-206-4 |
| DTXSID | DTXSID60191140 |
| Lokaler Name | Ethylindol-2-carboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 217 |
| Schmelzpunkt | 122-125 °C (lit.) |
| Siedepunkt | 324.47°C (rough estimate) |
| Dichte | 1.1596 (rough estimate) |
| Brechungsindex | 1.5012 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 15.01±0.30(Predicted) |
| Aggregatzustand | Crystals or Crystalline Powder |
| Farbe | White to yellow |
| BRN | 146395 |
| InChI | InChI=1S/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3 |
| InChIKey | QQXQAEWRSVZPJM-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2)C=C1C(OCC)=O |
| CAS Datenbank | 3770-50-1(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-indole-2-carboxylic acid, ethyl ester(3770-50-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339990 |
| hazard_note | Keep Cold |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Herstellung & Synthese
synthetische
Indole-2-carb-oxy-lic acid (0.50 g, 3.1 mmol) was dissolved in SOCl2 (19 ml) at 0°C. After stirring for 1 h, the solution was rotary evaporated, and the resulting oil was added to absolute ethanol (17 ml) at room temperature. After stirring overnight, the solution was vacuum filtered to yield ethyl 1H-indole-2-carboxyl-ate as a beige solid, which was recrystallized from methanol to yield 0.54 g (2.9 mmol, 93%) of the product[1].