4-エチニルベンゾニトリル

4-Ethynylbenzonitrile

HCID 4547245CAS 3032-92-6

部分構造検索類似構造を探す

基本情報

標準SMILES: C#Cc1ccc(C#N)cc1
InChIKey: LAGNMUUUMQJXBF-UHFFFAOYSA-N
分子式: C9H5N
平均分子量: 127.14 g/mol
単同位体質量: 127.04219916

名称と識別子

優先名称: 4-Ethynylbenzonitrile
IUPAC: 4-ethynylbenzonitrile
現地名: 4-エチニルベンゾニトリル
英語名: 4-Ethynylbenzonitrile
分子式: C9H5N
分子量: 127.14

名称と別名

4-Ethynylbenzonitrile3032-92-6DTXSID20404122RefChem:292707DTXCID20354976628-502-0Benzonitrile, 4-ethynyl-4-Cyanophenylacetylene4-Ethynylbenzonitrile 97MFCD049740584-Ethynyl-Bezonitrile4-cyano phenylacetylene

名称をさらに表示

4-エチニルベンゾニトリル4-Ethynylbenzonitrile 97%(4-Cyanophenyl)ethyne1-Cyano-4-ethynylbenzeneBenzonitrile, 4-ethynyl- (9CI)

SCHEMBL853731AKOS015836148CS-W007419AC-18651SY021679EN300-110379Z10692026744-ETHYNYLBENZONITRILE97

データベース識別子

CAS: 3032-92-6
PubChem CID: 4547245
DTXSID: DTXSID20404122
EC Number: 628-502-0
Nikkaji: J839.559D

物性

構造計算による物性

XLogP: 1.9
極性表面積: 23.8 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: 10
形式電荷: 0
複雑度: 191

物理化学的性質

融点: 156 · 156-160 °C(lit.)
沸点: 230.2 · 230.2±23.0 °C(Predicted)
比重(密度): 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
闪点: 110 °C · >110 °C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 個体
色: ペールイエロー
水溶解度: 水にわずかに溶ける。
InChI: 1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H
InChIKey: LAGNMUUUMQJXBF-UHFFFAOYSA-N
SMILES: C#Cc1ccc(cc1)C#N

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2926907090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用4-Ethynylbenzonitrile is used as a synthetic fragment and as a test compound for cross-coupling reactions. It is used in the study of hydrogen bond formation in multifunctional molecules due to the presence of four hydrogen bonding sites. It is also involved in the preparation of 4-[(trimethylsilyl)ethynyl]benzonitrile.

一般的な説明The water complexes formed with 4-ethynylbenzonitrile (4EBzN) were studied using IR-UV double resonance spectroscopy.