HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-Nitropiperonal
6-Nitrobenzo[d][1,3]dioxole-5-carbaldehyde · NSC 40550 · NSC 66217 · 6-nitro-piperona · 6-Nitropiperonal · AKOS BBS-00006440 · TIMTEC-BB SBB000335 · Piperonal, 6-nitro-
Identifikatoren & physikalische Daten
| CAS No. | 712-97-0 |
|---|---|
| Summenformel | C8H5NO5 |
| Durchschnittliche Molmasse | 195,13 g/mol |
| Monoisotopische Masse | 195,01677226 g/mol |
| SMILES | O=Cc1cc2c(cc1[N+](=O)[O-])OCO2 |
| InChIKey | NRZWECORTTWSEF-UHFFFAOYSA-N |
| PubChem CID | 12840 |
| EC No. | 211-926-1 |
| DTXSID | DTXSID50221400 |
| Lokaler Name | 6-Nitropiperonal |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 81,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 251 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Schmelzpunkt | 93-94 °C (lit.) |
| Siedepunkt | 331.78°C (rough estimate) |
| Dichte | 1.5671 (rough estimate) |
| Brechungsindex | 1.5282 (estimate) |
| Lagerbedingungen | Hygroscopic, Refrigerator, under inert atmosphere |
| Löslichkeit | DMSO (Slightly), Ethanol (Slightly, Heated) |
| Aggregatzustand | Fine Crystalline Powder |
| Farbe | Yellow |
| BRN | 384010 |
| InChI | InChI=1S/C8H5NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-3H,4H2 |
| InChIKey | NRZWECORTTWSEF-UHFFFAOYSA-N |
| SMILES | O1C2=CC([N+]([O-])=O)=C(C=O)C=C2OC1 |
| CAS Datenbank | 712-97-0(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 6 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 | 29329990 |
| RTECS-Nr. | DF4912750 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26-37 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
6-Nitropiperonal was used to study the mechanism of aromatic nucleophilic substitution reaction of [18F]Fluoride ion. It was used in the synthesis of 6-[18F]fluoro-L-dopa.