HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(4-Nitrobenzyl)pyridin
NBP · TIMTEC-BB SBB008854 · Nitrobenzyl)pyridine · 4-Nitrobenzylpyridin · 4-Nitrobenzyl pyridine · PARA-NITROBENZYLPYRIDINE · 4-(4-Nitrobenyl)pyridine · 4-(4-Nitrobenzyl)pyridin
Identifikatoren & physikalische Daten
| CAS No. | 1083-48-3 |
|---|---|
| Summenformel | C12H10N2O2 |
| Durchschnittliche Molmasse | 214,22 g/mol |
| Monoisotopische Masse | 214,07422756 g/mol |
| SMILES | O=[N+]([O-])c1ccc(Cc2ccncc2)cc1 |
| InChIKey | MNHKUCBXXMFQDM-UHFFFAOYSA-N |
| PubChem CID | 14129 |
| ChEMBL | CHEMBL1606980 |
| EC No. | 214-108-2 |
| DTXSID | DTXSID2061482 |
| Lokaler Name | 4-(4-Nitrobenzyl)pyridin |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 58,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 226 |
| LogP (Verteilungskoeffizient) | 2.73 |
| Schmelzpunkt | 69-71 °C (lit.) |
| Siedepunkt | 354.35°C (rough estimate) |
| Dichte | 1.2042 (rough estimate) |
| Brechungsindex | 1.6660 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Crystals or Crystalline Powder |
| pKa (Säurekonstante) | 5.51±0.10(Predicted) |
| Farbe | Light yellow |
| Löslichkeit | Soluble in acetone. Insoluble in water. |
| BRN | 170877 |
| InChI | 1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2 |
| InChIKey | MNHKUCBXXMFQDM-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(Cc2ccncc2)cc1 |
| CAS Datenbank | 1083-48-3(CAS DataBase Reference) |
| NIST chemische Informationen | Pyridine, 4-[(4-nitrophenyl)methyl]-(1083-48-3) |
| EPA chemische Informationen | Pyridine, 4-[(4-nitrophenyl)methyl]- (1083-48-3) |
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Pyridine, 4-[(4-nitrophenyl)methyl]-4-(4-Nitrobenzyl) pyridine: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29333999 |
| RTECS-Nr. | UT6360000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(4-Nitrobenzyl)pyridine is used in tests for alkylating agents1 and in a spectroscopic method for phosgene determination.2