HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Methylindol
4-METHYL-1H-INDOLE · 1H-Indole, 4-methyl- · 4-METHYINDOLE · 4-METLYLINDOLE · 4-METHYLINDOLE · AKOS JY2082555 · Indole, 4-methyl- · 4-Methylindole>4-Methylindole,99%
Identifikatoren & physikalische Daten
| CAS No. | 16096-32-5 |
|---|---|
| Summenformel | C9H9N |
| Durchschnittliche Molmasse | 131,17 g/mol |
| Monoisotopische Masse | 131,07349929 g/mol |
| SMILES | Cc1cccc2[nH]ccc12 |
| InChIKey | PZOUSPYUWWUPPK-UHFFFAOYSA-N |
| PubChem CID | 85282 |
| EC No. | 240-262-5 |
| DTXSID | DTXSID20167043 |
| Lokaler Name | 4-Methylindol |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 15,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 122 |
| Schmelzpunkt | 5 °C |
| Siedepunkt | 267 °C |
| Dichte | 1.062 g/mL at 25 °C(lit.) |
| Brechungsindex | 1.606-1.608 |
| Flammpunkt | >230°C |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,2-8°C |
| Aggregatzustand | Liquid After Melting |
| pKa (Säurekonstante) | 17.36±0.30(Predicted) |
| Wichte | 1.062 |
| Farbe | Clear yellow to brown |
| InChI | InChI=1S/C9H9N/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6,10H,1H3 |
| InChIKey | PZOUSPYUWWUPPK-UHFFFAOYSA-N |
| SMILES | N1C2=C(C(C)=CC=C2)C=C1 |
| LogP (Verteilungskoeffizient) | 2.540 |
| CAS Datenbank | 16096-32-5(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Indole, 4-methyl-(16096-32-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 34 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| UN-Transportnummer | 3334 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Light Sensitive/Keep Cold |
| Sicherheitshinweise (S) | 24/25-36-26-37/39 |
| Gefahrenklasse | IRRITANT, LIGHT SENSITIVE |
Anwendungen & Verwendung
Verwenden
4-methylindole (4-MID), was selected as a potential liquid organic hydrogen carrier (LOHC) because of its theoretical hydrogen storage density of 5.76 wt%, a melting point of 5 °C and a boiling point of 267 °C [1]. 4-Methylindole serves as a lead activator of the aryl hydrocarbon receptor (AhR), facilitating investigations into its effect on AhR nuclear translocation in LS180 cells[2]. Hydrogenation of 4-methylindole yields octahydro-4-methylindole (8H-4-MID) after solvent distillation[1].