化工社化工社 化学情報印刷レポート · 研究参考用
4,4,4-トリフルオロ-1-ブタノール
4,4,4-トリフルオロ-1-ブタノール · 4,4,4-トリフルオロブタン-1-オール · 4,4,4-TRIFLUOROBUTAN-1-OL · 4,4,4-TRIFLUOROBUTANOL · 4,4,4-Trifluoro-n-butanol · Trifluorobutanol · 4,4,4-trifluoroprolol · 4,4,4-Trifluorobutan-1
識別子と物理属性
| CAS No. | 461-18-7 |
|---|---|
| 分子式 | C4H7F3O |
| 平均分子量 | 128.09 g/mol |
| 単同位体質量 | 128.0448995 g/mol |
| SMILES | OCCCC(F)(F)F |
| InChIKey | VKRFUGHXKNNIJO-UHFFFAOYSA-N |
| PubChem CID | 136307 |
| ChEMBL | CHEMBL4438811 |
| EC No. | 610-282-2 |
| DTXSID | DTXSID40196714 |
| 現地名 | 4,4,4-トリフルオロ-1-ブタノール |
化学・物理的性質
| XLogP | 0.9 |
|---|---|
| 極性表面積 | 20.2 |
| 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 | 2 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 58.8 |
| PFAS | PFAS -> F-telomer alcohols (FTOH) |
| LogP（分配係数） | 0.9 |
| 沸点 | 123 °C |
| 密度 | 1,193 g/cm3 |
| 屈折率 | 1.3425 |
| 引火点 | 52°C |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | clear liquid |
| pKa（酸解離定数） | 14.76±0.10(Predicted) |
| 色 | Colorless to Almost colorless |
| BRN | 1736068 |
| InChI | InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2 |
| InChIKey | VKRFUGHXKNNIJO-UHFFFAOYSA-N |
| SMILES | C(O)CCC(F)(F)F |
| CAS データベース | 461-18-7(CAS DataBase Reference) |
| EPAの化学物質情報 | 4,4,4-Trifluorobutan-1-ol (461-18-7) |
化学的特性
Colorless to light yellow liquid
安全性と法規制
| GHS 分類 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | 1993 |
| 税関コード | 29055900 |
| 危険文句（R） | 10-22-36 |
| 消防法 | 危-4-2-III |
| 危険表示 | F,Xn |
| hazard_note | Flammable |
| 安全措置（S） | 23-24/25-26 |
| 危険等級 | 3Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3 |
| 包装等級 | III |
| 貯蔵分類 | 3 - Flammable liquids |
用途
使用
4,4,4-Trifluoro-1-butanol is a fluorinated alcohol compound used as a synthetic reagent or organic solvent. It can react with aldehydes and ketones to form alcohols and with carboxylic acids to form esters. It can also react with halogens to form halogenated hydrocarbons and with nitrogen-containing compounds to form amines and other compounds. Its solvent properties contribute to the efficient dissolution and preparation of other compounds.