HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Nitroindol
5-NITRO-1H-INDOLE · NSC 520594 · Nitroindole · 5-nitro-indol · 5-NITROINDOLE · 5-INTRO INDOLE · 5-Nitroindole>5-Nitroindole,99% · 5-Nitroindole,98+%
Identifikatoren & physikalische Daten
| CAS No. | 6146-52-7 |
|---|---|
| Summenformel | C8H6N2O2 |
| Durchschnittliche Molmasse | 162,15 g/mol |
| Monoisotopische Masse | 162,04292743 g/mol |
| SMILES | O=[N+]([O-])c1ccc2[nH]ccc2c1 |
| InChIKey | OZFPSOBLQZPIAV-UHFFFAOYSA-N |
| PubChem CID | 22523 |
| ChEMBL | CHEMBL164651 |
| EC No. | 228-153-0 |
| DTXSID | DTXSID80210403 |
| Lokaler Name | 5-Nitroindol |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 190 |
| Stoffklassen | Nitrogen Compounds -> Indoles |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 2.53 |
| Dampfdruck | 0.0000899 [mmHg] |
| Physical Description | Yellow crystalline powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 140-142 °C (lit.) |
| Siedepunkt | 288.82°C (rough estimate) |
| Dichte | 1.3264 (rough estimate) |
| Brechungsindex | 1.5770 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Dichloromethane, Ethyl Acetate, Methanol |
| Aggregatzustand | Crystalline Powder or Needles |
| pKa (Säurekonstante) | 15.25±0.30(Predicted) |
| Farbe | Yellow |
| BRN | 383777 |
| InChI | InChI=1S/C8H6N2O2/c11-10(12)7-1-2-8-6(5-7)3-4-9-8/h1-5,9H |
| InChIKey | OZFPSOBLQZPIAV-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=C([N+]([O-])=O)C=C2)C=C1 |
| CAS Datenbank | 6146-52-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P318, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | A mild skin irritantMay cause skin sensitizationSuspected mutagen[Alfa Aesar MSDS] Search for (6146-52-7[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no results[PubMed] See Indole. |
| Hazard Classes and Categories | Acute Tox. 4 (87.2%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| RTECS-Nr. | NM1168200 |
| R-Sätze (R) | 22-41 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-39-45-36/37 |
| Gefahrenklasse | IRRITANT, IRRITANT-HARMFULAcute Tox. 4 OralEye Dam. 1 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Nitroindole (cas# 6146-52-7) is a reagent involved in the synthesis of a variety of biochemical compounds, including: 2-oxo-1-pyrrolidine analogs, mGlu4 allosteric modulators, protein kinase inhibitors, antiproliferative agents, anti-HIV 1 agents, antifungal agents, anti-leukemic agents, antivascular agents, anticancer agents, and cannabinoid receptor type 1 (CB1) antagonists.