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2-(4-フルオロベンゾイル)安息香酸
2-(4-フルオロベンゾイル)安息香酸 · BUTTPARK 121\15-83 · 2-(P-FLUOROBENZOYL)BENZOIC ACID · 2-(4-Fluorobenzoyl)benzoic acid · Benzoic acid, 2-(4-fluorobenzoyl)- · 2-(4-Fluorobenzoyl)benzoic acid 97% · 4-Fluorobenzophenone-2'-carboxylic acid · [2-fluoro-3-(hydroxymethyl)phenyl]methanol
識別子と物理属性
| CAS No. | 7649-92-5 |
|---|---|
| 分子式 | C14H9FO3 |
| 平均分子量 | 244.22 g/mol |
| 単同位体質量 | 244.05357237 g/mol |
| SMILES | O=C(O)c1ccccc1C(=O)c1ccc(F)cc1 |
| InChIKey | FJAZVXUPZQSZKI-UHFFFAOYSA-N |
| PubChem CID | 82099 |
| ChEMBL | CHEMBL82115 |
| EC No. | 231-604-4 |
| DTXSID | DTXSID40227294 |
| 現地名 | 2-(4-フルオロベンゾイル)安息香酸 |
化学・物理的性質
| XLogP | 2.6 |
|---|---|
| 極性表面積 | 54.4 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 3 |
| 重原子数 | 18 |
| 形式電荷 | 0 |
| 複雑度 | 321 |
| 融点 | 138-140 °C (lit.) |
| 外観・状態 | solid |
| InChI | 1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18) |
| InChIKey | FJAZVXUPZQSZKI-UHFFFAOYSA-N |
| SMILES | OC(=O)c1ccccc1C(=O)c2ccc(F)cc2 |
| CAS データベース | 7649-92-5(CAS DataBase Reference) |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 2918300090 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
使用
2-(4-Fluorobenzoyl)benzoic acid was used to prepare starting material for the synthesis of 9-fluoro-7H-benz(de)anthracene-7-one. It was used as starting reagent for the synthesis of Heparan sulfate glycosaminoglycans (HSGAG)-mimetic compounds.
一般的な説明
2-(4-Fluorobenzoyl)benzoic acid on nitration with fuming HNO3 yields 2-(4-fluoro-3-nitrobenzoyl)benzoic acid.