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Phenyl-3-pyridylketon
PHENYL(PYRIDIN-3-YL)METHANONE · ISBO-009 · AKOS 92857 · AKOS B022445 · 3-BENZOYLPYRIDINE · 3-Benzoyllpyridine · Pyridine, 3-benzoyl- · B**3-Benzoylpyridine
Identifikatoren & physikalische Daten
| CAS No. | 5424-19-1 |
|---|---|
| Summenformel | C12H9NO |
| Durchschnittliche Molmasse | 183,21 g/mol |
| Monoisotopische Masse | 183,06841391 g/mol |
| SMILES | O=C(c1ccccc1)c1cccnc1 |
| InChIKey | RYMBAPVTUHZCNF-UHFFFAOYSA-N |
| PubChem CID | 21540 |
| EC No. | 226-561-3 |
| DTXSID | DTXSID90202591 |
| Lokaler Name | Phenyl-3-pyridylketon |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 30 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 196 |
| LogP (Verteilungskoeffizient) | 1.88 |
| Schmelzpunkt | 36-40 °C(lit.) |
| Siedepunkt | 307 °C(lit.) |
| Dichte | 1.1261 (rough estimate) |
| Brechungsindex | 1.5880 (estimate) |
| Flammpunkt | 302 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 3.23±0.10(Predicted) |
| Aggregatzustand | Crystalline Solid |
| Farbe | White to light yellow |
| BRN | 120234 |
| InChI | InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H |
| InChIKey | RYMBAPVTUHZCNF-UHFFFAOYSA-N |
| SMILES | C(C1=CC=CC=C1)(C1=CC=CN=C1)=O |
| LogP (Verteilungskoeffizient) | 1.880 |
| CAS Datenbank | 5424-19-1(CAS DataBase Reference) |
| NIST chemische Informationen | Phenyl 3-pyridyl ketone(5424-19-1) |
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 43 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 | 2933 39 99 |
| RTECS-Nr. | OB6401000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Benzoylpyridine is a monopyridyl ketone ligand that binds cobalt(II) and nickel(II) through its nitrogen atom, giving complexes of the MX2L4, MX2L2 and MX2L4 types, and it also forms the polymeric mixed-ligand complex Cu(3-benzoylpyridine)2(N3)2 with copper(II) azide[1-2].