HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Methyl-5-nitro-1H-indole
NSC 131898 · AKOS BBS-00002627 · 5-NITRO-2-METHYLINDOLE · LABOTEST-BB LT00441288 · 2-Methyl-5-nitroindole · 2-Methyl-5-nitroindole,95% · 2-METHYL-5-NITRO-1H-INDOLE · 2-Methyl-5-nitroindole 97%
Identifikatoren & physikalische Daten
| CAS No. | 7570-47-0 |
|---|---|
| Summenformel | C9H8N2O2 |
| Durchschnittliche Molmasse | 176,17 g/mol |
| Monoisotopische Masse | 176,0585775 g/mol |
| SMILES | Cc1cc2cc([N+](=O)[O-])ccc2[nH]1 |
| InChIKey | IDJGRXQMAHESOD-UHFFFAOYSA-N |
| PubChem CID | 280313 |
| EC No. | 624-684-0 |
| DTXSID | DTXSID40299658 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 214 |
| Schmelzpunkt | 172-176 °C (lit.) |
| Siedepunkt | 307.77°C (rough estimate) |
| Dichte | 1.2662 (rough estimate) |
| Brechungsindex | 1.5570 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 15.82±0.30(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow to orange-brown |
| InChI | 1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3 |
| InChIKey | IDJGRXQMAHESOD-UHFFFAOYSA-N |
| SMILES | Cc1cc2cc(ccc2[nH]1)[N+]([O-])=O |
| CAS Datenbank | 7570-47-0(CAS DataBase Reference) |
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Reactant for preparation of:βCyanoindolesMethanoindolesProtein kinase C theta (PKCθ) inhibitorsTubulin polymerization inhibitorsPeptide-mimetic protease-activated receptor-1 (PAR-1) antagonistsCytosolic phospholipase A2αCyclooxygenase (COX) inhibitorsSerotonin 5-HT6 Receptor LigandsHeterocyclic β-substituted alanine derivatives