4-(リフルオロメチルチオ)ベンジルアルコール

4-((Trifluoromethyl)thio)benzenemethanol

HCID 2777870

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 56456-52-1
標準SMILES: OCc1ccc(SC(F)(F)F)cc1
InChIKey: KCWQNXIWNNTUIJ-UHFFFAOYSA-N
分子式: C8H7F3OS
平均分子量: 208.2 g/mol
単同位体質量: 208.0169705

名称と識別子

優先名称: 4-((Trifluoromethyl)thio)benzenemethanol
IUPAC: [4-(trifluoromethylsulfanyl)phenyl]methanol
現地名: 4-(リフルオロメチルチオ)ベンジルアルコール
英語名: 4-(Trifluoromethylthio)benzyl alcohol
分子式: C8H7F3OS
分子量: 208.2

名称と別名

4-[(Trifluoromethyl)thio]benzenemethanol4-((Trifluoromethyl)thio)benzenemethanolRefChem:5100034-(Trifluoromethylthio)benzyl alcohol56456-52-1(4-((trifluoromethyl)thio)phenyl)methanol[4-(trifluoromethylsulfanyl)phenyl]methanol4-trifluomethylthio benzyl alcoholMFCD002363424-trifluoromethylthiobenzyl alcohol{4-[(trifluoromethyl)sulfanyl]phenyl}methanol(4-(Trifluoromethylthio)phenyl)methanol

名称をさらに表示

4-(リフルオロメチルチオ)ベンジルアルコール4-(トリフルオロメチルチオ)ベンジルアルコールRARECHEM AL BD 03684-(TRIFLUOMETHYLTHIO)BENZYL ALCOHOL4-(Trifluoromethylthio)benzoly Alcohol4-(Trifluoromethylthio)benzylalcohol98%4-(Trifluoromethylthio)benzyl alcohol 98%4-(Trifluoromethylthio)benzyl alcohol, 97+%Benzenemethanol, 4-[(trifluoromethyl)thio]-

4-Trifluoromethylsulfanylbenzoic acid[4-(trifluoromethylthio)phenyl]methanol[4-(trifluoromethylthio)phenyl]methan-1-ol(4-[(trifluoromethyl)sulfanyl]phenyl)methanol4-tri(4-trifluoromethylsulfanyl-phenyl)-methanolSCHEMBL95318SCHEMBL95319

データベース識別子

CAS: 56456-52-1
PubChem CID: 2777870
DTXSID: DTXSID40380691
EC Number: 671-796-0

物性

構造計算による物性

XLogP: 2.8
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: 2
重原子数: 13
形式電荷: 0
複雑度: 152

物理化学的性質

融点: 49 · 49-54 °C(lit.)
沸点: 197.5 · 197.5±40.0 °C(Predicted)
比重(密度): 1.38 · 1.38±0.1 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C, stored under nitrogen
溶解性: クロロホルム、ジクロロメタン
酸解離定数(Pka): 13.96 · 13.96±0.10(Predicted)
外見: 個体
色: 白い
BRN: 8616292 · 8616292
CAS データベース: 56456 · 56456-52-1(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 2906290090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Stench
safety_code: 26-36

化学と産業

応用分野

使用4-(Trifluoromethylthio)benzyl alcohol is used for preparation of substituted heteroaryl- and phenylsulfamoyl compounds as peroxisome proliferator activator receptor (PPAR) agonists.