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4-Methoxy-1H-indole
4-METHOXY-1H-INDOLE · AKOS JY2082619 · 4-METHOXYINDOLE · 4-METHOXYLINDOLE · Methoxyindole,98% · Indole, 4-methoxy- · 4-Methoxyindole>4-Methoxyindole,99% · 4-Methoxyindole 99%
Identifikatoren & physikalische Daten
| CAS No. | 4837-90-5 |
|---|---|
| Summenformel | C9H9NO |
| Durchschnittliche Molmasse | 147,17 g/mol |
| Monoisotopische Masse | 147,06841391 g/mol |
| SMILES | COc1cccc2[nH]ccc12 |
| InChIKey | LUNOXNMCFPFPMO-UHFFFAOYSA-N |
| PubChem CID | 138363 |
| ChEMBL | CHEMBL2018155 |
| EC No. | 622-799-0 |
| DTXSID | DTXSID00197500 |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 25 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 138 |
| Physical Description | Off-white powder[Sigma-Aldrich MSDS] |
| Kovats Retention Index | 2114 |
| Schmelzpunkt | 69-70 °C (lit.) |
| Siedepunkt | 181-183 °C/24 mmHg (lit.) |
| Dichte | 1.1135 (rough estimate) |
| Brechungsindex | 1.5310 (estimate) |
| Flammpunkt | 181-183°C/24mm |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | ethanol: soluble50mg/mL, clear, faintly yellow |
| pKa (Säurekonstante) | 17.22±0.30(Predicted) |
| Aggregatzustand | Crystalline Powder and/or Chunks |
| Farbe | White |
| BRN | 122456 |
| InChI | 1S/C9H9NO/c1-11-9-4-2-3-8-7(9)5-6-10-8/h2-6,10H,1H3 |
| InChIKey | LUNOXNMCFPFPMO-UHFFFAOYSA-N |
| SMILES | COc1cccc2[nH]ccc12 |
| LogP (Verteilungskoeffizient) | 2.060 (est) |
| CAS Datenbank | 4837-90-5(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Indole, 4-methoxy-(4837-90-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Gefahrenübersicht | An irritant[Sigma-Aldrich MSDS] See 3-Methylindole. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant/Keep Cold |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Gefahrenklasse | KEEP COLD, LIGHT SENSITIVEEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Methoxyindole is a reactant for alpha-ethyltryptamines as dual dopamine-serotonin releasers.