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Indol-5-ylmethylether
5-METHOXY-1H-INDOLE · Methoxyindole 99% indol-5-yl methyl ether · 5-methoxy-indol · Femedol · NSC 521752 · AKOS JY2082918 · 5-METHOXYINDOLE · methoxy-5indole
Identifikatoren & physikalische Daten
| CAS No. | 1006-94-6 |
|---|---|
| Summenformel | C9H9NO |
| Durchschnittliche Molmasse | 147,17 g/mol |
| Monoisotopische Masse | 147,06841391 g/mol |
| SMILES | COc1ccc2[nH]ccc2c1 |
| InChIKey | DWAQDRSOVMLGRQ-UHFFFAOYSA-N |
| PubChem CID | 13872 |
| ChEMBL | CHEMBL280311 |
| ChEBI | CHEBI:167807 |
| EC No. | 213-745-3 |
| DTXSID | DTXSID80143424 |
| Lokaler Name | Indol-5-ylmethylether |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 25 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 138 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 2.08 |
| Schmelzpunkt | 52-55 °C (lit.) |
| Siedepunkt | 176-178 °C/17 mmHg (lit.) |
| Dichte | 1.1135 (rough estimate) |
| Brechungsindex | 1.5310 (estimate) |
| Flammpunkt | 176-178°C/17mm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Methanolinsoluble |
| pKa (Säurekonstante) | 16.70±0.30(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to light brownish |
| BRN | 116722 |
| InChI | 1S/C9H9NO/c1-11-8-2-3-9-7(6-8)4-5-10-9/h2-6,10H,1H3 |
| InChIKey | DWAQDRSOVMLGRQ-UHFFFAOYSA-N |
| SMILES | COc1ccc2[nH]ccc2c1 |
| CAS Datenbank | 1006-94-6(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Indole, 5-methoxy-(1006-94-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3.8% (2 of 52) of reports.WarningH315 (96.2%): 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 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (96.2%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| RTECS-Nr. | NL9500000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-24/25-37/39 |
| Gefahrenklasse | IRRITANT, KEEP COLD, LIGHT SENSITIVEEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Methoxyindole (cas# 1006-94-6) is a compound useful in organic synthesis. It can be used to synthesis 1-(Phenylsulfonyl)-5-methoxy-1H-indole.
Herstellung & Synthese
synthetische
The synthesis of 5-methoxyindole from 5-methoxy-2-oxindole: Conversion of 5-methoxy-2-oxindole to 5-methoxyindole was accomplishedby the chlorination of 5-methoxy-2-oxindole with triphenylphosphine-carbontetrachloride in acetonitrile followed by the catalytic reduction of a chlorine atom in 66% total yield.