HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-Methyl-2-nitropyridin-3-ol
5-hydroxy-6-nitro-2-picoline · 6-methyl-2-nitropyridin-3-ol · 6-METHYL-2-NITRO-3-PYRIDINOL · 3-Hydroxy-2-nitro-6-picoline · 3-Pyridinol, 6-methyl-2-nitro- · 6-methyl-2-nitro-3-pyridinolate · 6-METHYL-2-NITRO-3-HYDROXYPYRIDINE · 5-HYDROXY-2-METHYL-6-NITROPYRIDINE
Identifikatoren & physikalische Daten
| CAS No. | 15128-90-2 |
|---|---|
| Summenformel | C6H6N2O3 |
| Durchschnittliche Molmasse | 154,12 g/mol |
| Monoisotopische Masse | 154,03784205 g/mol |
| SMILES | Cc1ccc(O)c([N+](=O)[O-])n1 |
| InChIKey | WZMGQHIBXUAYGS-UHFFFAOYSA-N |
| PubChem CID | 84801 |
| EC No. | 239-192-8 |
| DTXSID | DTXSID80164750 |
| Lokaler Name | 6-Methyl-2-nitropyridin-3-ol |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 156 |
| Schmelzpunkt | 106-107 °C (lit.) |
| Siedepunkt | 277.46°C (rough estimate) |
| Dichte | 1.4564 (rough estimate) |
| Brechungsindex | 1.5100 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 1.01±0.22(Predicted) |
| Farbe | Light orange to Yellow to Green |
| BRN | 974751 |
| InChI | InChI=1S/C6H6N2O3/c1-4-2-3-5(9)6(7-4)8(10)11/h2-3,9H,1H3 |
| InChIKey | WZMGQHIBXUAYGS-UHFFFAOYSA-N |
| SMILES | C1([N+]([O-])=O)=NC(C)=CC=C1O |
| CAS Datenbank | 15128-90-2(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 45 reports by companies from 4 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 | 2933399990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Hydroxy-6-methyl-2-nitropyridine was used in the synthesis of 3-methoxy-6-methyl-2-nitropyridine.Molecular structure and corresponding vibrational assignments of 3-hydroxy-6-methyl-2-nitropyridine have been investigated using density functional theory (DFT).