HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
7-Nitroindole
7-NITRO-1H-INDOLE · 7-N · NSC 69874 · 7-nitro-indol · 7-NITROINDOLE · 7-Nitroindole>7-Nitroindole,97% · 7-Nitroindole,99% · 1H-Indole,7-nitro-
Identifikatoren & physikalische Daten
| CAS No. | 6960-42-5 |
|---|---|
| Summenformel | C8H6N2O2 |
| Durchschnittliche Molmasse | 162,15 g/mol |
| Monoisotopische Masse | 162,04292743 g/mol |
| SMILES | O=[N+]([O-])c1cccc2cc[nH]c12 |
| InChIKey | LZJGQIVWUKFTRD-UHFFFAOYSA-N |
| PubChem CID | 23396 |
| ChEMBL | CHEMBL164632 |
| EC No. | 677-504-8 |
| DTXSID | DTXSID20219879 |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 61,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 190 |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 2.63 |
| Schmelzpunkt | 94-98 °C (lit.) |
| Siedepunkt | 288.82°C (rough estimate) |
| Dichte | 1.3264 (rough estimate) |
| Brechungsindex | 1.5770 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 13.96±0.30(Predicted) |
| Farbe | Light yellow to Yellow to Orange |
| Löslichkeit | slightly soluble |
| BRN | 130874 |
| InChI | InChI=1S/C8H6N2O2/c11-10(12)7-3-1-2-6-4-5-9-8(6)7/h1-5,9H |
| InChIKey | LZJGQIVWUKFTRD-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2[N+]([O-])=O)C=C1 |
| CAS Datenbank | 6960-42-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (12.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| RTECS-Nr. | NM1169000 |
| R-Sätze (R) | 68 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37-45 |
| Gefahrenklasse | IRRITANT-HARMFUL |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
7-Nitroindole is a reagent used in chemical synthesis. It has been used in the synthesis of protein kinase and inosine monophosphate inhibitors, beta3 agonists and CCK-1 receptor modulators. 7-Nitroindole has also been used as a photochemical precursor of the 2'-deoxyribonolactone analog.