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2-クロロ-3',4'-ジフルオロアセトフェノン
2-クロロ-3',4'-ジフルオロアセトフェノン · 2-Chloro-1-(3,4-difluorophenyl)ethan-1-one · Fluconazole Impurity 6 · Ticagrelor Impurity 148 · 3,4-Difluorophenacyl chloride · α-Chloro-3,4-difluorobenzophenone · a-Chloro-3,4-difluoroacetophenone · 2-Chloro-3',4'-difluoroacetophenone
識別子と物理属性
| CAS No. | 51336-95-9 |
|---|---|
| 分子式 | C8H5ClF2O |
| 平均分子量 | 190.57 g/mol |
| 単同位体質量 | 189.9996989 g/mol |
| SMILES | O=C(CCl)c1ccc(F)c(F)c1 |
| InChIKey | VMEDAWUIKFAFJQ-UHFFFAOYSA-N |
| PubChem CID | 2392321 |
| ChEMBL | CHEMBL5282020 |
| EC No. | 610-651-8 |
| DTXSID | DTXSID40368434 |
| 現地名 | 2-クロロ-3',4'-ジフルオロアセトフェノン |
化学・物理的性質
| XLogP | 2.6 |
|---|---|
| 極性表面積 | 17.1 |
| 水素結合供与体数 | 0 |
| 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 | 174 |
| 融点 | 31-32 °C(Solv: ethanol (64-17-5)water (7732-18-5)) |
| 沸点 | 256.3±25.0 °C(Predicted) |
| 密度 | 1.353±0.06 g/cm3(Predicted) |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2-8°C |
| 溶解度 | soluble in Methanol |
| 外観・状態 | powder to lump |
| 色 | White to Light yellow |
| InChI | InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2 |
| InChIKey | VMEDAWUIKFAFJQ-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(F)C(F)=C1)CCl |
| CAS データベース | 51336-95-9(CAS DataBase Reference) |
安全性と法規制
| GHS 分類 | DangerH290 (20%): May be corrosive to metals [Warning Corrosive to Metals]P233, P234, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P390, P403, P403+P233, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Status: Active Update: 07-10-2009 https://echa.europa.eu/registration-dossier/-/registered-dossier/1864 |
| Hazard Classes and Categories | Met. Corr. 1 (20%) |
| 輸送番号（UN） | UN 3261 8/PG II |
| 税関コード | 2914790090 |
| 危険表示 | C,Xi |
| 危険等級 | IRRITANT |
| 包装等級 | II |
用途
使用
2-Chloro-1-(3,4-difluoro-phenyl)-ethanone is mainly used as an organic synthesis intermediate component. It can be used to prepare (1R,2R)-Ethyl 2-(3,4-difluorophenyl)cyclopropanecarboxylate, (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine (R)-2-hydroxy-2- phenylacetate, and 2-Arylcyclopropylamines.