HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,3-Cyclohexanedione, 5-phenyl-
ASISCHEM C66298 · RARECHEM AR PA 0039 · 5-phenyl-1,3-cyclohexyldione · 1,3-Dioxo-5-phenylcyclohexane · 5-PHENYL-1,3-CYCLOHEXANEDIONE · 5-Phenylcyclohexane-1,3-dione · 1,3-Cyclohexanedione,5-phenyl- · 5-Phenylcyclohexane-1,3-dione98%
Identifikatoren & physikalische Daten
| CAS No. | 493-72-1 |
|---|---|
| Summenformel | C12H12O2 |
| Durchschnittliche Molmasse | 188,22 g/mol |
| Monoisotopische Masse | 188,08372962 g/mol |
| SMILES | O=C1CC(=O)CC(c2ccccc2)C1 |
| InChIKey | UPPYKNLSSLIIAZ-UHFFFAOYSA-N |
| PubChem CID | 568962 |
| ChEMBL | CHEMBL1448118 |
| EC No. | 639-396-0 |
| DTXSID | DTXSID50876772 |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 223 |
| Schmelzpunkt | 188 °C (lit.) |
| Siedepunkt | 283.23°C (rough estimate) |
| Dichte | 1.0750 (rough estimate) |
| Brechungsindex | 1.6010 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 4.92±0.20(Predicted) |
| Farbe | Faint yellow to light yellow |
| BRN | 1103470 |
| InChI | 1S/C12H12O2/c13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2 |
| InChIKey | UPPYKNLSSLIIAZ-UHFFFAOYSA-N |
| SMILES | O=C1CC(CC(=O)C1)c2ccccc2 |
| CAS Datenbank | 493-72-1(CAS DataBase Reference) |
| EPA chemische Informationen | 1,3-Cyclohexanedione, 5-phenyl- (493-72-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29143990 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Phenyl-1,3-cyclohexanedione may be used:in the synthesis of hexahydrobenzo[a]phenanthridin-4-one derivatives via condensation with N-arylmethylene-2-naphthylaminesin the preparation of benzophenanthridine derivatives in the preparation of iodonium betaine in the synthesis of various 2H-pyrans by iodine-catalyzed reactions