化工社化工社 化学情報印刷レポート · 研究参考用
2-フルオロ-5-メチル安息香酸
2-フルオロ-5-メチル安息香酸 · 6-フルオロ-m-トルイル酸 · RARECHEM AL BO 1354 · 6-FLUORO-M-TOLUIC ACID · 2-Fluoro-5-methylbenzoic acid · 2-Fluoro-5-methylbenzoicAcid>Benzoic acid, 2-fluoro-5-methyl- · 2-Fluoro-5-Methylbenzoic Acid, 97+% · 6-Fluoro-m-toluic acid, 3-Carboxy-4-fluorotoluene
識別子と物理属性
| CAS No. | 321-12-0 |
|---|---|
| 分子式 | C8H7FO2 |
| 平均分子量 | 154.14 g/mol |
| 単同位体質量 | 154.04300768 g/mol |
| SMILES | Cc1ccc(F)c(C(=O)O)c1 |
| InChIKey | UREMNBHWTNQTMS-UHFFFAOYSA-N |
| PubChem CID | 242829 |
| EC No. | 630-028-4 |
| DTXSID | DTXSID40287616 |
| 現地名 | 2-フルオロ-5-メチル安息香酸 |
化学・物理的性質
| XLogP | 2.7 |
|---|---|
| 極性表面積 | 37.3 |
| 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 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 158 |
| 融点 | 160-162 °C (lit.) |
| 沸点 | 259.2±20.0 °C(Predicted) |
| 密度 | 1.258±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 3.34±0.10(Predicted) |
| 色 | White to Light yellow |
| InChI | 1S/C8H7FO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | UREMNBHWTNQTMS-UHFFFAOYSA-N |
| SMILES | Cc1ccc(F)c(c1)C(O)=O |
| CAS データベース | 321-12-0(CAS DataBase Reference) |
化学的特性
White 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 10 reports by companies from 6 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 | 29163990 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36/37/39-24/25 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
一般的な説明
2-Fluoro-5-methylbenzoic acid, an aryl fluorinated building block, is a fluorobenzoic acid derivative. It is formed as major product during the deprotonation of metallated fluorotoluenes by reacting with superbases.