2'-ヒドロキシ-5'-メトキシアセトフェノン
2'-ヒドロキシ-5'-メトキシアセトフェノン · 1-(2-ヒドロキシ-5-メトキシフェニル)エタノン · 5'-メトキシ-2'-ヒドロキシアセトフェノン · 2-アセチル-4-メトキシフェノール · 5′-メトキシ-2′-ヒドロキシアセトフェノン · 1-(2-ヒドロキシ-5-メトキシフェニル)エタン-1-オン · 2′-ヒドロキシ-5′-メトキシアセトフェノン · 1-(2-HYDROXY-5-METHOXYPHENYL)ETHAN-1-ONE
識別子と物理属性
| CAS No. | 705-15-7 |
|---|---|
| 分子式 | C9H10O3 |
| 平均分子量 | 166.17 g/mol |
| 単同位体質量 | 166.06299418 g/mol |
| SMILES | COc1ccc(O)c(C(C)=O)c1 |
| InChIKey | MLIBGOFSXXWRIY-UHFFFAOYSA-N |
| PubChem CID | 69714 |
| ChEMBL | CHEMBL5266130 |
| EC No. | 211-882-3 |
| DTXSID | DTXSID40220765 |
| 現地名 | 2'-ヒドロキシ-5'-メトキシアセトフェノン |
化学・物理的性質
| XLogP | 2 |
|---|---|
| 極性表面積 | 46.5 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 2 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 167 |
| Physical Description | Yellow crystalline powder[Alfa Aesar MSDS] |
| Kovats Retention Index | 14161422.31461.3 |
| 融点 | 52 °C(lit.) |
| 沸点 | 254.38°C (rough estimate) |
| 密度 | 1.1708 (rough estimate) |
| 屈折率 | 1.5500 (estimate) |
| 引火点 | >230 °F |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 溶解度 | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. |
| 外観・状態 | 結晶性粉末 |
| pKa（酸解離定数） | 10.65±0.18(Predicted) |
| 色 | 黄色 |
| 臭い | Aromatic, somewhat medicinal, warm, woody -the herbaceous odour of good tenacity. |
| BRN | 1239364 |
| InChI | 1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3 |
| InChIKey | MLIBGOFSXXWRIY-UHFFFAOYSA-N |
| SMILES | COc1ccc(O)c(c1)C(C)=O |
| CAS データベース | 705-15-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Ethanone, 1-(2-hydroxy-5-methoxyphenyl)-(705-15-7) |
化学的特性
yellow crystalline powder
安全性と法規制
| GHS 分類 | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 有害性の概要 | A skin and strong eye irritant[Alfa Aesar MSDS] See Acetophenone. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Dam. 1 (83.3%)Eye Irrit. 2 (16.7%)STOT SE 3 (97.9%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29145090 |
| 危険文句（R） | 37/38-41-36/37/38 |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-37/39-36/37/39-22 |
| 危険等級 | Eye Dam. 1Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
2′-Hydroxy-5′-methoxyacetophenone is observed as a side reaction product of elbs persulphate oxidation of phenols. 2-Hydroxy-5-methoxyacetophenone is also used to prepare substituted chromanone and chromone derivatives as sirtuin 2-selective inhibitors.
一般的な説明
2′-Hydroxy-5′-methoxyacetophenone is observed as a side reaction product of elbs persulphate oxidation of phenols.
製法・合成法
製造方法
reparation by reaction of dimethyl sulfate on 2,5-dihydroxyacetophenone, with potassium carbonate in acetone at r.t. (74%) ; with aqueous sodium hydroxide solution at reflux (35%).