5-フルオロサリチル酸
5-フルオロサリチル酸 · 2-ヒドロキシ-5-フルオロ安息香酸 · 5-フルオロ-2-ヒドロキシ安息香酸 · 5‐フルオロサリチル酸 · 5-フルオロサリチル酸, 97% · 5-FLUORO-2-HYDROXYBENZOIC ACID · BUTTPARK 34\01-09 · 5-Fluorosalicylic
識別子と物理属性
| CAS No. | 345-16-4 |
|---|---|
| 分子式 | C7H5FO3 |
| 平均分子量 | 156.11 g/mol |
| 単同位体質量 | 156.02227224 g/mol |
| SMILES | O=C(O)c1cc(F)ccc1O |
| InChIKey | JWPRICQKUNODPZ-UHFFFAOYSA-N |
| PubChem CID | 67658 |
| ChEMBL | CHEMBL229239 |
| EC No. | 206-455-3 |
| DTXSID | DTXSID00188054 |
| 現地名 | 5-フルオロサリチル酸 |
化学・物理的性質
| XLogP | 2.6 |
|---|---|
| 極性表面積 | 57.5 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 160 |
| 融点 | 177-179 °C (lit.) |
| 沸点 | 307.4±27.0 °C(Predicted) |
| 密度 | 1.3290 (estimate) |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 2.68±0.10(Predicted) |
| 色 | ライト・ブラウン |
| 溶解度 | 水にわずかに溶ける。 |
| BRN | 2209120 |
| InChI | InChI=1S/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11) |
| InChIKey | JWPRICQKUNODPZ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(F)=CC=C1O |
| CAS データベース | 345-16-4(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzoic acid, 5-fluoro-2-hydroxy-(345-16-4) |
化学的特性
light yellow powder
安全性と法規制
| GHS 分類 | WarningH315 (100%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29182900 |
| 危険文句（R） | 36/37/38-37/38-36 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36-37/39 |
| 危険等級 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
説明
5-Fluorosalicylic acid (FSA) is prepared by reacting p-fluorophenol with carbon dioxide under heated and pressurised conditions in the presence of an alkaline catalyst. It is an excellent chelating agent which forms highly fluorescent ternary complexes with terbium ions (Tb³⁺), and is utilised in immunological assays. FSA also serves as a building block for active pharmaceutical ingredients (APIs), such as fluorinated deferoxamine used in the treatment of chronic iron overload.
使用
5-Fluorosalicylic acid was used as internal standard in the quantification of salicylic acid.