3-エチニルチオフェン

3-Ethynylthiophene

HCID 3548422CAS 67237-53-0

部分構造検索類似構造を探す

基本情報

標準SMILES: C#Cc1ccsc1
InChIKey: MJHLPKWONJUCFK-UHFFFAOYSA-N
分子式: C6H4S
平均分子量: 108.16 g/mol
単同位体質量: 108.00337113

名称と識別子

優先名称: 3-Ethynylthiophene
IUPAC: 3-ethynylthiophene
現地名: 3-エチニルチオフェン
英語名: 3-Ethynylthiophene
分子式: C6H4S
分子量: 108.16

名称と別名

3-Ethynylthiophene67237-53-0DTXSID70393537RefChem:279326DTXCID20344397628-793-4Thiophene, 3-ethynyl-3-Ethynyl thiopheneMFCD040399733-Ethynylthiophene, 96%SCHEMBL28839CS-W011287

名称をさらに表示

3-エチニルチオフェン3-チエニルアセチレン3-エチニルチオフェン, 96%thienylacetylene3-Ethynylthiophine3-Thienylacethylene(Thien-3-yl)acetylene3-Ethynylthiophene>3-Ethynylthiophene 96%3-ETHYNYLTHIOPHENE 96

AC-7562AS-40389E0892EN300-2062973-Thienylacetylene3-Ethynyl-thiopheneAMY15559FT-0645319

データベース識別子

CAS: 67237-53-0
PubChem CID: 3548422
DTXSID: DTXSID70393537
EC Number: 628-793-4
Nikkaji: J624.401G

物性

構造計算による物性

XLogP: 1.8
極性表面積: 28.2 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 7
形式電荷: 0
複雑度: 98

物理化学的性質

沸点: 152 · 152-153 °C (lit.)
比重(密度): 1.098 g/mL · 1.098 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5800(lit.)
闪点: 115 °F · 115 °F
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
外見: 液体
色: 無色～黄色～橙色
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C6H4S/c1-2-6-3-4-7-5-6/h1,3-5H
InChIKey: MJHLPKWONJUCFK-UHFFFAOYSA-N
SMILES: C1SC=CC=1C#C

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 29349990
risk_code: 10-37/38-41
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 16-26-39
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Dam. 1Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 1 件

使用3-Ethynylthiophene may be used in the synthesis of the following:1-(2-bromobenzyl)-4-(thiophen-3-yl)-1H-1,2,3-triazole which is obtained by heating with 2-iodophenylethylazide in the presence of copper acetate monohydrate catalyst in N-methyl-2-pyrrolidoneN-benzyl-1-phenyl-5-(thiophen-3-yl)-4-pentyn-2-amine via a multi-step reaction process[(C4H3S-3)C≡CAg]n, a polymeric compound obtained via reaction with silver nitrate in the presence of triethylamine in acetonitrile4,5-bis(thiophen-3-ylethynyl)phthalonitrile via Sonogashira cross-coupling reaction with 4,5-dichlorophthalonitrile