CAS 2968-93-6 2-(4-(Trifluoromethyl)phenyl)ethan-1-ol (HCID 11275510)

基本情報

CAS: 2968-93-6
標準SMILES: OCCc1ccc(C(F)(F)F)cc1
InChIKey: SXMYWTQEZRZKBK-UHFFFAOYSA-N
分子式: C9H9F3O
平均分子量: 190.16 g/mol
単同位体質量: 190.06054939

名称と識別子

優先名称: 2-(4-(Trifluoromethyl)phenyl)ethan-1-ol
IUPAC: 2-[4-(trifluoromethyl)phenyl]ethanol
現地名: 2-[4-(トリフルオロメチル)フェニル]エタノール
英語名: 4-(Trifluoromethyl)phenethyl alcohol
分子式: C9H9F3O
分子量: 190.16

名称と別名

2-[4-(TRIFLUOROMETHYL)PHENYL]ETHAN-1-OL2-(4-(Trifluoromethyl)phenyl)ethan-1-olRefChem:456608626-283-62968-93-62-[4-(trifluoromethyl)phenyl]ethanol2-(4-(Trifluoromethyl)phenyl)ethanol4-(Trifluoromethyl)phenethyl alcoholBenzeneethanol, 4-(trifluoromethyl)-MFCD064113314-(Trifluoromethyl)-benzeneethanol2-(4-Trifluoromethylphenyl)ethanol

名称をさらに表示

2-[4-(トリフルオロメチル)フェニル]エタノール4-(トリフルオロメチル)フェネチルアルコール4-(Trifluoromethyl)phenethyl alcohol 97%2-(4-(Trifluoromethyl)phenyl)ethanol , 4-(Trifluoromethyl)phenethyl alcohol

SCHEMBL833275SCHEMBL1046741DTXSID204608442-(4-trifluoromethyl-phenyl)ethanol2-(4-Trifluoromethylphenyl)-ethanolCK2446AKOS0113961382-[4-(tri-fluoromethyl)phenyl]ethanol

データベース識別子

CAS: 2968-93-6
PubChem CID: 11275510
DTXSID: DTXSID20460844
EC Number: 626-283-6
Nikkaji: J1.800.064D

物性

構造計算による物性

XLogP: 2.4
極性表面積: 20.2 Å²
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: 13
形式電荷: 0
複雑度: 147

物理化学的性質

沸点: 218.2 · 218.2±35.0 °C(Predicted)
比重(密度): 1.253 g/mL · 1.253 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.463(lit.)
闪点: 52 °C · 52 °C
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 14.69 · 14.69±0.10(Predicted)
InChI: 1S/C9H9F3O/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4,13H,5-6H2
InChIKey: SXMYWTQEZRZKBK-UHFFFAOYSA-N
SMILES: OCCc1ccc(cc1)C(F)(F)F

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 68 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 CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2A (100%)

安全データ

wgk: 2
hs_code: 2906290090
risk_code: 22-36
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用4-(Trifluoromethyl)-benzeneethanol is an intermediate used to prepare substituted phenylpropanoic acid derivatives as selective human PPARα activators.It is also used to synthesize PI3Kγ-kinase inhibitors.