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Phenyl-2-pyridylketon
PHENYL(PYRIDIN-2-YL)METHANONE · PHENYL 2-PYRIDYL KETONE · 2-BenzoyL · AKOS 94378 · AKOS B022444 · BENZOYLPYRIDINE · 2-BENZOYLPYRIDINE · 2-benzoyl-pyridin
Identifikatoren & physikalische Daten
| CAS No. | 91-02-1 |
|---|---|
| Summenformel | C12H9NO |
| Durchschnittliche Molmasse | 183,21 g/mol |
| Monoisotopische Masse | 183,06841391 g/mol |
| SMILES | O=C(c1ccccc1)c1ccccn1 |
| InChIKey | GCSHUYKULREZSJ-UHFFFAOYSA-N |
| PubChem CID | 7038 |
| ChEMBL | CHEMBL1328115 |
| EC No. | 202-034-3 |
| DTXSID | DTXSID7059016 |
| Lokaler Name | Phenyl-2-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 |
| Stoffklassen | Nitrogen Compounds -> Pyridines |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 1.96 |
| Dampfdruck | 0.000367 [mmHg] |
| Physical Description | Off-white crystalline chunks[Alfa Aesar MSDS] |
| Schmelzpunkt | 41-43 °C (lit.) |
| Siedepunkt | 317 °C (lit.) |
| Dichte | 1,556 g/cm3 |
| Brechungsindex | 1.5880 (estimate) |
| Flammpunkt | 302 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)insoluble |
| pKa (Säurekonstante) | 2.90±0.10(Predicted) |
| Aggregatzustand | Crystalline Chunks |
| Farbe | Colorless to slightly yellow |
| BRN | 120283 |
| InChI | 1S/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H |
| InChIKey | GCSHUYKULREZSJ-UHFFFAOYSA-N |
| SMILES | O=C(c1ccccc1)c2ccccn2 |
| LogP (Verteilungskoeffizient) | 1.880 |
| CAS Datenbank | 91-02-1(CAS DataBase Reference) |
| NIST chemische Informationen | Methanone, phenyl-2-pyridinyl-(91-02-1) |
| EPA chemische Informationen | Methanone, phenyl-2-pyridinyl- (91-02-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.WarningH315 (96%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 07-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26534Methanone, phenyl-2-pyridinyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal LD50 (mouse) = 475 mg/kg[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See Benzophenone. |
| Hazard Classes and Categories | Skin Irrit. 2 (96%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29333999 |
| RTECS-Nr. | OB6400000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Organic synthesis.