HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Benzyloxyindol
NSC 62895 · bredreck`s · 5-Benzyindole · 5-BENZYLOXYINDOLE · 5-benzyloxy-indol · Benzyloxy-5 indole · BENZYLOXYINDOLE(5-) · TIMTEC-BB SBB003331
Identifikatoren & physikalische Daten
| CAS No. | 1215-59-4 |
|---|---|
| Summenformel | C15H13NO |
| Durchschnittliche Molmasse | 223,27 g/mol |
| Monoisotopische Masse | 223,09971404 g/mol |
| SMILES | c1ccc(COc2ccc3[nH]ccc3c2)cc1 |
| InChIKey | JCQLPDZCNSVBMS-UHFFFAOYSA-N |
| PubChem CID | 14624 |
| ChEMBL | CHEMBL1288719 |
| EC No. | 214-930-1 |
| DTXSID | DTXSID80153285 |
| Lokaler Name | 5-Benzyloxyindol |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 25 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 237 |
| Schmelzpunkt | 100-104 °C (lit.) |
| Siedepunkt | 364.56°C (rough estimate) |
| Dichte | 1.0707 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | ethanol: may be hazy yellow |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 16.63±0.30(Predicted) |
| Farbe | white to light yellow |
| BRN | 173532 |
| InChI | InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2 |
| InChIKey | JCQLPDZCNSVBMS-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C(OCC3=CC=CC=C3)C=C2)C=C1 |
| CAS Datenbank | 1215-59-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-indole, 5-(phenylmethoxy)-(1215-59-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH228 (10%): Flammable solid [Danger Flammable solids]P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Sol. 1 (10%) |
| F | 8-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339990 |
| RTECS-Nr. | NL4850000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-24/25-22 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Reactant in regio- and stereoselective morpholine-catalyzed direct C-3 alkenylation with α,β-unsaturated aldehydes Reactant in selective debenzylation of protective groups using SiliaCat-palladium under mild reaction conditions Reactant in metal-free Friedel-Crafts alkylation reactions Reactant in preparation of protein kinase (PKC) inhibitors Reactant in preparation of indole/quinoline carbothioic acid amide derivatives.