CAS 461-84-7 4-(Trifluoromethylsulfanyl)phenol (HCID 3815158)

基本情報

CAS: 461-84-7
標準SMILES: Oc1ccc(SC(F)(F)F)cc1
InChIKey: YYCPTWHVKSATQK-UHFFFAOYSA-N
分子式: C7H5F3OS
平均分子量: 194.18 g/mol
単同位体質量: 194.00132044

名称と識別子

優先名称: 4-(Trifluoromethylsulfanyl)phenol
IUPAC: 4-(trifluoromethylsulfanyl)phenol
現地名: 4-(トリフルオロメチルチオ)フェノール
英語名: 4-(Trifluoromethylthio)phenol
分子式: C7H5F3OS
分子量: 194.17

名称と別名

4-(trifluoromethylsulfanyl)phenolRefChem:517196620-583-04-(Trifluoromethylthio)phenol461-84-74-((Trifluoromethyl)thio)phenol4-[(trifluoromethyl)sulfanyl]phenolMFCD00036035p-(trifluoromethylthio)phenol4-(Trifluoromethylthio)phenol, 98%4-[(trifluoromethyl)thio]phenol4-[(Trifluoromethyl)sulphanyl]phenol

名称をさらに表示

4-(トリフルオロメチルチオ)フェノール4-[(トリフルオロメチル)スルファニル]フェノールIFLAB-BB F2108-01514-(TrifluoromethylthToltrazuril Impurity Atrifluoromethylthio)phenol4-Trifluoromethylmercaptophenol4-[(Trifluoromethyl)sulphanyl]phenol 97%

4-trifluoromethylsulfanyl-phenolPhenol, 4-[(trifluoromethyl)thio]-4-[(Trifluoromethyl)thio]phenol (ACI); Phenol, p-[(trifluoromethyl)thio]- (7CI, 8CI); 4-Trifluoromethylmercaptophenol; 4-Trifluoromethylsulfanylphenol; p-[(Trifluoromethyl)thio]phenolAM623334-(trifluoromethylthio)hydroxSCHEMBL518851SCHEMBL518852orb3031174

データベース識別子

CAS: 461-84-7
PubChem CID: 3815158
DTXSID: DTXSID90396803
EC Number: 620-583-0
Nikkaji: J1.730.849A

物性

構造計算による物性

XLogP: 3.3
極性表面積: 45.5 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 140

物理化学的性質

融点: 57 · 57-60 °C (lit.)
沸点: 77 · 77-78 °C/7 mmHg (lit.)
比重(密度): 1.45 · 1.45
闪点: 57 °C · 57°C
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 8.53 · 8.53±0.13(Predicted)
色: White to Almost white
InChI: InChI=1S/C7H5F3OS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChIKey: YYCPTWHVKSATQK-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(SC(F)(F)F)C=C1
CAS データベース: 461 · 461-84-7(CAS DataBase Reference)

化学的性質

化学的特性Colorless or light yellow crystalline

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (98.2%): 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 56 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 09-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/33907

Hazard Classes and CategoriesSkin Irrit. 2 (98.2%)

安全データ

wgk: 3
hs_code: 2930909899
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT, STENCH
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-(Trifluoromethylthio)phenol may be used in the preparation of phenylamino derivative, which is an important intermediate in the synthesis of toltrazuril.

一般的な説明4-(Trifluoromethylthio)phenol undergoes reaction with NBS (N-Bromosuccinimide), NIS (N-Iodosuccinimide), HNO3, HNO3/H2SO4 and 4-bromobenzyl bromide to afford bromo-, iodo-, nitro- and benzyl substituted products.