HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Phenylcyclohexanon
TIMTEC-BB SBB008578 · Phenylcyclohexanone · 4-PHENYLCYCLOHEXANONE · Cyclohexanone, 4-phenyl- · 4-Phenyl-1-cyclohexanone · 4-Phenylcyclohexanone>4-Phenylcyclohexanone 98% · 4-Phenylcyclohexane-1-one · 4-Phenylcyclohexanone, 99%+
Identifikatoren & physikalische Daten
| CAS No. | 4894-75-1 |
|---|---|
| Summenformel | C12H14O |
| Durchschnittliche Molmasse | 174,24 g/mol |
| Monoisotopische Masse | 174,10446507 g/mol |
| SMILES | O=C1CCC(c2ccccc2)CC1 |
| InChIKey | YKAYMASDSHFOGI-UHFFFAOYSA-N |
| PubChem CID | 78605 |
| EC No. | 225-517-0 |
| DTXSID | DTXSID80197644 |
| Lokaler Name | 4-Phenylcyclohexanon |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 170 |
| Stoffklassen | Other Classes -> Aromatic Ketones |
| SpringerMaterials Properties | Chemical structure |
| Dampfdruck | 0.00233 [mmHg] |
| Physical Description | White or cream powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 73-77 °C (lit.) |
| Siedepunkt | 158-160°C 16mm |
| Dichte | 0.97 g/cm3 (25℃) |
| Brechungsindex | 1.5363 (estimate) |
| Flammpunkt | 100°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Methanolslightly soluble |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to off-white |
| BRN | 2045904 |
| InChI | InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2 |
| InChIKey | YKAYMASDSHFOGI-UHFFFAOYSA-N |
| SMILES | C1(=O)CCC(C2=CC=CC=C2)CC1 |
| CAS Datenbank | 4894-75-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Cyclohexanone, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritation[Alfa Aesar MSDS] See Cyclohexanone. |
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29143900 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Phenylcyclohexanone is used in the synthesis of CCR2 antagonists for the treatment of rheumatoid arthritis, atherosclerosis and other disease states. Also used in the preparation of coumarins via dehydrogenation and Heck coupling reactions.