トリフルオロメタンスルホン酸フェニル
トリフルオロメチルスルホニルオキシベンゼン · フェノールトリフルオロメタンスルホナート · フェノールトリフラート · トリフルオロメタンスルホン酸フェニル · フェニルトリフラート · フェニルトリフルオロメタンスルホナート · PHENYL TRIFLATE · Phenol triflate
識別子と物理属性
| CAS No. | 17763-67-6 |
|---|---|
| 分子式 | C7H5F3O3S |
| 平均分子量 | 226.17 g/mol |
| 単同位体質量 | 225.99114968 g/mol |
| SMILES | O=S(=O)(Oc1ccccc1)C(F)(F)F |
| InChIKey | GRJHONXDTNBDTC-UHFFFAOYSA-N |
| PubChem CID | 548641 |
| EC No. | 628-760-4 |
| DTXSID | DTXSID40338354 |
| 現地名 | トリフルオロメタンスルホン酸フェニル |
化学・物理的性質
| XLogP | 2.5 |
|---|---|
| 極性表面積 | 51.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 6 |
| 回転可能結合数 | 2 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 272 |
| 沸点 | 99-100 °C/60 mmHg (lit.) |
| 密度 | 1.396 g/mL at 25 °C (lit.) |
| 屈折率 | n20/D 1.435(lit.) |
| 引火点 | 160 °F |
| 貯蔵条件 | Inert atmosphere,Room Temperature |
| 外観・状態 | clear liquid |
| 色 | Colorless to Almost colorless |
| InChI | InChI=1S/C7H5F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h1-5H |
| InChIKey | GRJHONXDTNBDTC-UHFFFAOYSA-N |
| SMILES | C(F)(F)(F)S(OC1=CC=CC=C1)(=O)=O |
化学的特性
Colorless Liquid.
安全性と法規制
| GHS 分類 | DangerH301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (97.5%) |
| 水環境危害等級（WGK） | 3 |
| 輸送番号（UN） | UN 2927 6.1/PG 2 |
| 税関コード | 29049090 |
| 危険文句（R） | 36/37/38-34-24/25 |
| 消防法 | 危-4-3-III |
| 危険表示 | T |
| 安全措置（S） | 26-36-45-36/37/39 |
| 危険等級 | 6.1, 8Acute Tox. 3 OralSkin Corr. 1B |
| 貯蔵分類 | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
用途
使用
Phenyl trifluoromethanesulfonate (phenyl triflate) may be used in the following studies:As an arylating agent for the asymmetric α-arylation of ketones catalyzed by Pd(dba)2 and difluorphos.As a reactant in the one pot synthesis of carbazoles by palladium-catalyzed N-arylation of anilines with phenyl triflate followed by oxidative coupling.Synthesis of N-(2,6-diarylbenzoyl)anilines by diarylation of benzanilides with phenyl triflate in the presence of palladium-based catalyst.As an arylating agent in the synthesis of (R)-2-phenyl-2,3-dihydrofuran by the arylation of 2,3-dihydrofuran.
一般的な説明
Phenyl trifluoromethanesulfonate (phenyl triflate) is an aryl fluorosulphonate. It has been synthesized by the reaction of phenol with fluorosulphonic anhydride.
製法・合成法
製造方法
Synthesis of Phenyl trifluoromethanesulfonate: The reaction of phenol (1.00 g, 10.6 mmol) with triflic anhydride as outlined in the general procedure provided phenyl trifluoromethanesulfonate as colorless oil (0.73 g, 30%).1H NMR (400 MHz, CDCl3) δ 7.50 – 7.42 (m, 2H), 7.41 – 7.36 (m, 1H), 7.32 – 7.24 (m, 2H).