4-(Trifluoromethyl)benzenemethanol (HCID 67684)

名称と識別子

優先名称: 4-(Trifluoromethyl)benzenemethanol
IUPAC: [4-(trifluoromethyl)phenyl]methanol
現地名: 4-(トリフルオロメチル)ベンジルアルコール
英語名: 4-(Trifluoromethyl)benzyl alcohol
分子式: C8H7F3O
分子量: 176.14

名称と別名

4-(Trifluoromethyl)benzyl alcohol349-95-14-(trifluoromethyl)benzenemethanolDTXSID40188457Para-(trifluoromethyl)benzyl alcoholRefChem:517138DTXCID70110948206-494-6[4-(Trifluoromethyl)phenyl]methanol(4-(trifluoromethyl)phenyl)methanolp-Trifluoromethylbenzyl alcoholMFCD00004661

名称をさらに表示

4-(トリフルオロメチル)ベンジルアルコール4-(トリフルオロメチル)ベンゼンメタノール4-(トリフルオロメチル)ベンジルアルコール4-(トリフルオロメチル)ベンゼン-1-メタノール[4-(トリフルオロメチル)フェニル]メタノール4‐（トリフルオロメチル）ベンジルアルコールP-(トリフルオロメチル)ベンジルアルコール4-トリフルオロメチルベンジルアルコールTFMP2OPTF-BYLRARECHEM AL BD 01114-(Trifluoromethyl)Benzylp-Trifluoromethylbenzyl alchol4-(Trifluoromethyl) benzylalcholP-(TRIFLUOROMETHYL)BENZYL ALCOHOL

4-(Trifluoromethyl)benzylic alcoholBenzenemethanol, 4-(trifluoromethyl)-4-hydroxymethylbenzotrifluoride(4-Trifluoromethyl-phenyl)-methanol4-trifluoromethylbenzyl alcohol4-trifluoromethyl benzene methanol[4-(trifluoromethyl)phenyl]methan-1-olCCRIS 5117

データベース識別子

CAS: 349-95-1
PubChem CID: 67684
DTXSID: DTXSID40188457
ChEBI: CHEBI:156310
EC Number: 206-494-6
Nikkaji: J150.012K

物性

構造計算による物性

XLogP: 2.1
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: 1
重原子数: 12
形式電荷: 0
複雑度: 136

物理化学的性質

融点: 22 · 22-25 °C
沸点: 78 · 78-80 °C/4 mmHg (lit.)
比重(密度): 1.286 g/mL · 1.286 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.459(lit.)
闪点: 213 °F · 213 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 融解後の液体
酸解離定数(Pka): 13.91 · 13.91±0.10(Predicted)
比重: 1.286 · 1.286
色: 無色透明～淡褐色
水溶解度: 水に溶ける。
BRN: 1450174 · 1450174
InChI: InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
InChIKey: MOOUWXDQAUXZRG-UHFFFAOYSA-N
SMILES: C1(CO)=CC=C(C(F)(F)F)C=C1
CAS データベース: 349 · 349-95-1(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-(Trifluoromethyl)benzyl alcohol(349-95-1)

化学的性質

化学的特性Colorless to light yellow liqui

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 (95.8%): 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 48 reports by companies from 7 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 (95.8%)

安全データ

F: 10-23
wgk: 3
hs_code: 29062900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
hazard_class: CORROSIVE
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-(Trifluoromethyl)benzyl alcohol, is used as a pharmaceutical intermediate, it is also used to predict the NMR spectrum. 4-(Trifluoromethyl)benzyl alcohol is employed as a reagent in, for example, kinetic studies of phosphonoformate prodrugs and aquachromium(IV).

一般的な説明Photocatalytic oxidation of 4-(trifluoromethyl)benzyl alcohol to corresponding aldehydes on TiO2 photocatalyst under O2 atmosphere has been reported.