HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Methylindol
5-METHYL-1H-INDOLE · NSC 522562 · 5-Methylindol · 5-METLYLINDOLE · 5-METHYLINDOLE · AKOS JY2082955 · Indole, 5-methyl- · 5-Methylindole>5-Methylindole,99%
Identifikatoren & physikalische Daten
| CAS No. | 614-96-0 |
|---|---|
| Summenformel | C9H9N |
| Durchschnittliche Molmasse | 131,17 g/mol |
| Monoisotopische Masse | 131,07349929 g/mol |
| SMILES | Cc1ccc2[nH]ccc2c1 |
| InChIKey | YPKBCLZFIYBSHK-UHFFFAOYSA-N |
| PubChem CID | 11978 |
| ChEMBL | CHEMBL112462 |
| EC No. | 210-400-9 |
| DTXSID | DTXSID6060638 |
| Lokaler Name | 5-Methylindol |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 15,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 122 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Schmelzpunkt | 60-62 °C (lit.) |
| Siedepunkt | 100°C/3mm |
| Dichte | 1.0202 |
| Brechungsindex | 1.6070 (estimate) |
| Flammpunkt | 100°C/3mm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Insoluble in water. |
| pKa (Säurekonstante) | 17.17±0.30(Predicted) |
| Aggregatzustand | Crystalline Solid |
| Farbe | White to slightly beige |
| BRN | 2228 |
| InChI | 1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3 |
| InChIKey | YPKBCLZFIYBSHK-UHFFFAOYSA-N |
| SMILES | Cc1ccc2[nH]ccc2c1 |
| LogP (Verteilungskoeffizient) | 2.680 |
| CAS Datenbank | 614-96-0(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Indole, 5-methyl-(614-96-0) |
| EPA chemische Informationen | 5-Methylindole (614-96-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.WarningH315 (97.9%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN3335 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Light Sensitive/Keep Cold |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Methylindole is used in the synthesis of novel protein kinase inhibitors.