1-エチニル-4-(トリフルオロメチル)ベンゼン

1-Ethynyl-4-(trifluoromethyl)benzene

HCID 4348295CAS 705-31-7

部分構造検索類似構造を探す

基本情報

標準SMILES: C#Cc1ccc(C(F)(F)F)cc1
InChIKey: XTKBMZQCDBHHKY-UHFFFAOYSA-N
分子式: C9H5F3
平均分子量: 170.13 g/mol
単同位体質量: 170.03433465

名称と識別子

優先名称: 1-Ethynyl-4-(trifluoromethyl)benzene
IUPAC: 1-ethynyl-4-(trifluoromethyl)benzene
現地名: 1-エチニル-4-(トリフルオロメチル)ベンゼン
英語名: 4'-TRIFLUOROMETHYLPHENYL ACETYLENE
分子式: C9H5F3
分子量: 170.13

名称と別名

1-ethynyl-4-(trifluoromethyl)benzene705-31-7DTXSID20402209RefChem:230450DTXCID60353064628-941-84-(Trifluoromethyl)phenylacetylene4'-Trifluoromethylphenyl acetylene4-Ethynyl-alpha,alpha,alpha-trifluorotolueneMFCD018619034-Ethynyl-|A,|A,|A-trifluorotoluene1-ethynyl-4-(trifluoromethyl)-benzene

名称をさらに表示

1-エチニル-4-(トリフルオロメチル)ベンゼン[4-(トリフルオロメチル)フェニル]アセチレン4-エチニル-α,α,α-トリフルオロトルエン4-エチニルベンゾトリフルオリド4-(トリフルオロメチル)フェニルアセチレン4-Ethynyltrifluoroluene4-ethynyl-trifluorotoluene-4-Ethynyl-α,α,α-trifluorotoluene4-(Trifluoromethyl)ethynylbenzene4-(Trifluoromethyl)phenylacetylene99%

4-Ethynylbenzotrifluoride4-trifluoromethylphenylacetylene4-Ethynyl-a,a,a-trifluorotolueneBENZENE, 1-ETHYNYL-4-(TRIFLUOROMETHYL)-[4-(Trifluoromethyl)phenyl]acetylene4-ethynyl-1-(trifluoromethyl)benzene4-TrifluoromethylphenylethyneSCHEMBL202305

データベース識別子

CAS: 705-31-7
PubChem CID: 4348295
DTXSID: DTXSID20402209
EC Number: 628-941-8
Nikkaji: J1.144.595K

物性

構造計算による物性

XLogP: 3.2
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 188

物理化学的性質

融点: 103 · 103-105 °C
沸点: 78 · 78-80 °C2 mm Hg(lit.)
比重(密度): 1.043 g/mL · 1.043 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.4650(lit.)
闪点: 69 °F · 69 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: 液体
色: 無色透明～黄色
InChI: InChI=1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
InChIKey: XTKBMZQCDBHHKY-UHFFFAOYSA-N
SMILES: C1(C#C)=CC=C(C(F)(F)F)C=C1
CAS データベース: 705 · 705-31-7(CAS DataBase Reference)

化学的性質

化学的特性Pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 1 notifications to the ECHA C&L Inventory.；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 CategoriesFlam. Liq. 2 (100%)

安全データ

wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 29039990
risk_code: 11
消防法: 危-4-1-II
hazard_code: F,Xi,F+
hazard_note: Irritant
safety_code: 16-26-36-45
hazard_class: 3
packing_group: Ⅱ
Hazard Classifications: Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

使用4-Ethynyl-α,α,α-trifluorotoluene may be used to synthesize the following: 6,13-bis(4-trifluoromethylphenylethynyl)pentacene1,2-dialkynylimidazolestrans-[Co(cyclam)(p-CCC6H4CF3)2]OTf complex (where cyclam - 1,4,8,11-tetraazacyclotetradecane; 4-ethynyl-α,α,α-trifluorotoluene - p-CCC6H4CF3; OTf- trifluoromethane sulfonate)3-spiroazetidinimine-2-oxindoles

一般的な説明4-Ethynyl-α,α,α-trifluorotoluene reacts with ethanol to afford the corresponding α,β-alkynyl ester. 4-Ethynyl-α,α,α-trifluorotoluene plays the role of a functionalized alkyne in copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction on BrPP thin films.