トリフルオロメタンスルホン酸フェニル

Phenyl Trifluoromethanesulfonate

HCID 548641CAS 17763-67-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=S(=O)(Oc1ccccc1)C(F)(F)F
InChIKey: GRJHONXDTNBDTC-UHFFFAOYSA-N
分子式: C7H5F3O3S
平均分子量: 226.17 g/mol
単同位体質量: 225.99114968

名称と識別子

優先名称: Phenyl Trifluoromethanesulfonate
IUPAC: phenyl trifluoromethanesulfonate
現地名: トリフルオロメタンスルホン酸フェニル
英語名: Phenyl trifluoromethanesulfonate
分子式: C7H5F3O3S
分子量: 226.17

名称と別名

Phenyl trifluoromethanesulfonate17763-67-6DTXSID40338354RefChem:369723DTXCID00289439628-760-4Phenyl triflateMFCD00192399Methanesulfonic acid, 1,1,1-trifluoro-, phenyl esterMethanesulfonic acid, trifluoro-, phenyl esterphenyltrifluoromethanesulfonateSCHEMBL780030

名称をさらに表示

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Phenol triflatePhenol trifluoromethanesulfonateTrifluoromethylsulfonyloxybenzenePhenyl rifluoromehanesulfonae, 98%PhenylTrifluoromethanesulfonate>Phenyl trifluoromethanesulfonate 98%

Trifluoromethanesulfonic Acid Phenyl EsterPhenyl trifluoromethanesulfonate #AKOS025213101FS-4226trifluoro-methanesulfonic acid phenyl esterD92162SCHEMBL23829SCHEMBL499083

データベース識別子

CAS: 17763-67-6
PubChem CID: 548641
DTXSID: DTXSID40338354
EC Number: 628-760-4
Nikkaji: J322.743J

物性

構造計算による物性

XLogP: 2.5
極性表面積: 51.8 Å²
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

物理化学的性質

沸点: 99 · 99-100 °C/60 mmHg (lit.)
比重(密度): 1.396 g/mL · 1.396 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.435(lit.)
闪点: 160 °F · 160 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: 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

化学的性質

化学的特性Colorless Liquid.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (97.5%)

安全データ

wgk: 3
ridadr: UN 2927 6.1/PG 2
hs_code: 29049090
risk_code: 36/37/38-34-24/25
消防法: 危-4-3-III
hazard_code: T
safety_code: 26-36-45-36/37/39
hazard_class: 6.1, 8
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野 · 2 件

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.

調製方法 · 1 件

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).