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3-Methyl-4-nitropyridin-1-oxid
3-METHYL-4-NITROPYRIDINE 1-OXIDE · 4-Nitro 8 · 3-Methyl-4-nitropyri · 3-Methyl-4-nitro-1$l^{5 · -4-nitropyridine N-Oxide · 4-NITRO-3-PICOLINE N-OXIDE · 4-Nitro-B-picoline N-oxide · 4-Nitro-3-picoline 1-oxide
Identifikatoren & physikalische Daten
| CAS No. | 1074-98-2 |
|---|---|
| Summenformel | C6H6N2O3 |
| Durchschnittliche Molmasse | 154,12 g/mol |
| Monoisotopische Masse | 154,03784205 g/mol |
| SMILES | Cc1c[n+]([O-])ccc1[N+](=O)[O-] |
| InChIKey | SSOURMYKACOBIV-UHFFFAOYSA-N |
| PubChem CID | 70633 |
| ChEMBL | CHEMBL1893701 |
| EC No. | 214-050-8 |
| DTXSID | DTXSID10148043 |
| Lokaler Name | 3-Methyl-4-nitropyridin-1-oxid |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 71,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 156 |
| Schmelzpunkt | 135-139 °C |
| Siedepunkt | 277.46°C (rough estimate) |
| Dichte | 1.4564 (rough estimate) |
| Brechungsindex | 1.5100 (estimate) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | -1.22±0.10(Predicted) |
| Aggregatzustand | Crystalline Needles or Powder |
| Farbe | Yellow |
| BRN | 140157 |
| Hauptanwendungen | diagnostic assay manufacturinghematologyhistology |
| InChI | InChI=1S/C6H6N2O3/c1-5-4-7(9)3-2-6(5)8(10)11/h2-4H,1H3 |
| InChIKey | SSOURMYKACOBIV-UHFFFAOYSA-N |
| SMILES | C1[N+]([O-])=CC=C([N+]([O-])=O)C=1C |
| CAS Datenbank | 1074-98-2(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Nitro-3-picoline-n-oxide(1074-98-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Pyridine, 3-methyl-4-nitro-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2811 |
| Zollcode | 29333990 |
| RTECS-Nr. | UT5775000 |
| R-Sätze (R) | 40-20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant/Possible Mutagen |
| Sicherheitshinweise (S) | 45-36/37-36-26-22 |
| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
3-Methyl-4-nitropyridine N-Oxide is slightly soluble in water and soluble in common organic solvents such as ethanol. It belongs to the pyridine N-oxide class of heterocyclic compounds. It should be stored in a dry, cool, dark place away from heat sources and strong oxidants. This substance has a certain degree of toxicity, and protective measures should be taken when handling it. It is a core heterocyclic intermediate in the fields of medicine and pesticides and is mainly used to synthesize pyridine drugs and agricultural chemicals.