HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Isonicotinonitril-1-oxid
4-Cyanopyridine 1-oxide · NSC 132883 · 4-cyanopyridine oxide · 4-Cyanopyride N-oxide · 4-CYANOPYRIDINE N-OXIDE · 1-Oxy-isonicotinonitrile · Topiroxostat Impurity 54 · 4-CYANOPYRIDINIUM-1-OLATE
Identifikatoren & physikalische Daten
| CAS No. | 14906-59-3 |
|---|---|
| Summenformel | C6H4N2O |
| Durchschnittliche Molmasse | 120,11 g/mol |
| Monoisotopische Masse | 120,03236275 g/mol |
| SMILES | N#Cc1cc[n+]([O-])cc1 |
| InChIKey | QNCSFBSIWVBTHE-UHFFFAOYSA-N |
| PubChem CID | 84684 |
| ChEMBL | CHEMBL5206267 |
| EC No. | 238-974-6 |
| DTXSID | DTXSID3065827 |
| Lokaler Name | Isonicotinonitril-1-oxid |
Chemische & physikalische Eigenschaften
| XLogP | -0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 129 |
| Schmelzpunkt | 223-225 °C(lit.) |
| Siedepunkt | 382.7±15.0 °C(Predicted) |
| Dichte | 1.14±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | 1 M NH4OH: soluble5mg/mL, clear, colorless (methanol) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | -0.86±0.10(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H |
| InChIKey | QNCSFBSIWVBTHE-UHFFFAOYSA-N |
| SMILES | C1[N+]([O-])=CC=C(C#N)C=1 |
| CAS Datenbank | 14906-59-3(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Pyridinecarbonitrile, 1-oxide(14906-59-3) |
| EPA chemische Informationen | 4-Pyridinecarbonitrile 1-oxide (14906-59-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29333990 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-22-36 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
4-Cyanopyridine N-oxide is a heterocyclic compound and is an intermediate in the preparation of Topiostat. It is also used as a ligand for other metals or compounds for the formation of new dimeric complexes. It is commonly used in chemical materials research.