化工社化工社 化学情報印刷レポート · 研究参考用
4-フェニルシクロヘキサノン
4-フェニルシクロヘキサノン · 4-フェニル-1-シクロヘキサノン · 4β-フェニルシクロヘキサノン · 4-フェニルシクロヘキサン-1-オン · 4‐フェニルシクロヘキサノン · TIMTEC-BB SBB008578 · Phenylcyclohexanone · 4-PHENYLCYCLOHEXANONE
識別子と物理属性
| CAS No. | 4894-75-1 |
|---|---|
| 分子式 | C12H14O |
| 平均分子量 | 174.24 g/mol |
| 単同位体質量 | 174.10446507 g/mol |
| SMILES | O=C1CCC(c2ccccc2)CC1 |
| InChIKey | YKAYMASDSHFOGI-UHFFFAOYSA-N |
| PubChem CID | 78605 |
| EC No. | 225-517-0 |
| DTXSID | DTXSID80197644 |
| 現地名 | 4-フェニルシクロヘキサノン |
化学・物理的性質
| XLogP | 2.1 |
|---|---|
| 極性表面積 | 17.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 170 |
| 物質分類 | Other Classes -> Aromatic Ketones |
| SpringerMaterials Properties | Chemical structure |
| 蒸気圧 | 0.00233 [mmHg] |
| Physical Description | White or cream powder[Alfa Aesar MSDS] |
| 融点 | 73-77 °C (lit.) |
| 沸点 | 158-160°C 16mm |
| 密度 | 0.97 g/cm3 (25℃) |
| 屈折率 | 1.5363 (estimate) |
| 引火点 | 100°C |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | クロロホルム、メタノールわずかに溶ける |
| 外観・状態 | 結晶性粉末 |
| 色 | ホワイトからオフホワイト |
| 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 データベース | 4894-75-1(CAS DataBase Reference) |
化学的特性
white to off-white crystalline powder
安全性と法規制
| GHS 分類 | 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. |
|---|---|
| 規制情報 | Cyclohexanone, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | May cause irritation[Alfa Aesar MSDS] See Cyclohexanone. |
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29143900 |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 22-24/25 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
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.
一般的な説明
4-Phenylcyclohexanone undergoes Ruthenium-catalyzed reaction with tributylamine to yield 2-butyl-4-phenylcyclohexanone and 2,6-dibutyl-4-phenylcyclohexanone. Wittig reaction of 4-phenylcyclohexanone with (carbethoxymethylene)triphenylphosphorane under microwave irradiation has been investigated.