1-エチル-4-エチニルベンゼン

1-Ethyl-4-ethynylbenzene

HCID 142425CAS 40307-11-7

部分構造検索類似構造を探す

基本情報

標準SMILES: C#Cc1ccc(CC)cc1
InChIKey: ZNTJVJSUNSUMPP-UHFFFAOYSA-N
分子式: C10H10
平均分子量: 130.19 g/mol
単同位体質量: 130.07825032

名称と識別子

優先名称: 1-Ethyl-4-ethynylbenzene
IUPAC: 1-ethyl-4-ethynylbenzene
現地名: 1-エチル-4-エチニルベンゼン
英語名: 4-Ethylphenylacetylene
分子式: C10H10
分子量: 130.19

名称と別名

1-ethyl-4-ethynylbenzene40307-11-7Benzene, 1-ethyl-4-ethynyl-DTXSID001933201-ETHYL,4-ETHYNYL-BENZENE4-ethylphenyl acetyleneRefChem:75753DTXCID10115811609-817-2InChI=1/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H4-Ethylphenylacetylene1-ETHYL-4-ETH-1-YNYLBENZENE

名称をさらに表示

1-エチル-4-エチニルベンゼン4-エチルフェニルアセチレンP-エチルエチニルベンゼン1-エチニル-4-エチルベンゼンCH3CH2C6H4C≡CH4-Ethylethynylbenzene4-Ethylpenylacetylenep-Ethylethynylbenzene4-Ethylphenylacetylene97%4-Ethylphenylacetylene 97%

MFCD00173887P-ETHYLPHENYLACETYLENE1-Ethyl-4-ethynyl-Benzene4-ethyl-1-ethynylbenzeneEthyl-4-ethynylbenzeneSCHEMBL455457SCHEMBL457760SCHEMBL935811

データベース識別子

CAS: 40307-11-7
PubChem CID: 142425
DTXSID: DTXSID00193320
EC Number: 609-817-2
Nikkaji: J1.737.380C

物性

構造計算による物性

XLogP: 3
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 129

物理化学的性質

沸点: 30 °C/0.05 · 30 °C/0.05 mmHg (lit.)
比重(密度): 0.93 g/mL · 0.930 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5420(lit.)
闪点: 160 °F · 160 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Light yellow
InChI: 1S/C10H10/c1-3-9-5-7-10(4-2)8-6-9/h1,5-8H,4H2,2H3
InChIKey: ZNTJVJSUNSUMPP-UHFFFAOYSA-N
SMILES: CCc1ccc(cc1)C#C
CAS データベース: 40307 · 40307-11-7(CAS DataBase Reference)

化学的性質

化学的特性Yellow liquid

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 (97.6%): 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 42 reports by companies from 5 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 (97.6%)

安全データ

wgk: 3
ridadr: UN 3334
hs_code: 29029090
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 16-26-36-37/39
hazard_class: 9
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

使用Intermediates of Liquid Crystals

一般的な説明1-Ethyl-4-ethynylbenzene undergoes homocoupling reaction in the presence of copper(I) chloride (catalyst) and air (oxidant) to yield symmetrical 1,4-disubstituted 1,3-diyne.