化工社化工社 化学情報印刷レポート · 研究参考用
ジフルオロ酢酸
ジフルオロ酢酸 · 2,2-ジフルオロ酢酸 · 2,2-DIFLUOROACETIC ACID · DIFLUOROACETATE · ifluoroaceticaci · VITAS-BB TBB000649 · difluoro-aceticaci · DIFLUOROACETIC ACID
識別子と物理属性
| CAS No. | 381-73-7 |
|---|---|
| 分子式 | C2H2F2O2 |
| 平均分子量 | 96.03 g/mol |
| 単同位体質量 | 96.00228574 g/mol |
| SMILES | O=C(O)C(F)F |
| InChIKey | PBWZKZYHONABLN-UHFFFAOYSA-N |
| PubChem CID | 9788 |
| ChEMBL | CHEMBL453969 |
| ChEBI | CHEBI:23716 |
| EC No. | 206-839-0 |
| DTXSID | DTXSID2059932 |
| 現地名 | ジフルオロ酢酸 |
化学・物理的性質
| XLogP | 0.6 |
|---|---|
| 極性表面積 | 37.3 |
| 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 | 1 |
| 重原子数 | 6 |
| 形式電荷 | 0 |
| 複雑度 | 60.6 |
| SpringerMaterials Properties | Coriolis coupling |
| 融点 | -1 °C (lit.) |
| 沸点 | 132-134 °C (lit.) |
| 密度 | 1.526 g/mL at 25 °C (lit.) |
| 蒸気圧 | 11.7hPa at 25℃ |
| 屈折率 | n20/D 1.344(lit.) |
| 引火点 | 174 °F |
| 貯蔵条件 | 2-8°C |
| 溶解度 | 540.54g/L in organic solvents at 20 ℃1000g/L at 37℃ |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | pK1:1.33 (25°C) |
| 色 | 無色透明～淡褐色 |
| 比重 | 1.527 (20℃) |
| BRN | 1098588 |
| ヘンリー定数 | 3.0×102 mol/(m3Pa) at 25℃, Burkholder et al. (2019) |
| InChI | 1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6) |
| InChIKey | PBWZKZYHONABLN-UHFFFAOYSA-N |
| SMILES | OC(=O)C(F)F |
| LogP（分配係数） | 0.601 at 37℃ |
| CAS データベース | 381-73-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Difluoroacetic acid(381-73-7) |
| EPAの化学物質情報 | Acetic acid, difluoro- (381-73-7) |
化学的特性
clear colorless to light brown liquid
安全性と法規制
| GHS 分類 | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory.H227: Combustible liquid [Warning Flammable liquids] |
|---|---|
| 規制情報 | Regulation (EC) No 396/2005 (amended)Status: Cease Manufacture Update: 08-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11679Acetic acid, difluoro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Corr. 1A (100%)Flammable liquids - Category 4 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | AG9900000 |
| 輸送番号（UN） | UN 3265 8/PG 2 |
| 税関コード | 29159080 |
| 危険文句（R） | 34-35 |
| 消防法 | 危-4-3-III |
| 危険表示 | C |
| hazard_note | Corrosive |
| 安全措置（S） | 26-36/37/39-45 |
| 危険等級 | 8Acute Tox. 4 InhalationAquatic Chronic 3Eye Dam. 1Skin Corr. 1A |
| 包装等級 | II |
| 環境リスク評価 | ジフルオロ酢酸(381-73-7) |
| 貯蔵分類 | 8A - Combustible corrosive hazardous materials |
用途
用途
有機合成用試薬。
使用
Used in the preparation of 2-difluoromethylbenzimidazoles, -oxazoles and -thiazoles from ortho-substituted anilines mediated by triphenylphoshine.
製法・合成法
純化方法
Purify the acid by distilling over P2O5. The acid chloride is a fuming liquid b 25o/atm, and the amide has b 108.6o/35mm, m 52o (from *C6H6), and the anilide has b 90o/1mm, 114o/5mm, m 58o [Henne & Pelley J Am Chem Soc 74 1426 1952, Coffman et al. J Org Chem 14 749 1949, NMR: Meyer et al. J Am Chem Soc 75 4567 1953, pK: Wegscheider Z Phys Chem 69 614 1909]. [Beilstein 2 IV 455.]