2-エチニルベンズアルデヒド

2-Ethynylbenzaldehyde

HCID 640368CAS 38846-64-9

部分構造検索類似構造を探す

基本情報

標準SMILES: C#Cc1ccccc1C=O
InChIKey: ZEDSAJWVTKUHHK-UHFFFAOYSA-N
分子式: C9H6O
平均分子量: 130.14 g/mol
単同位体質量: 130.04186481

名称と識別子

優先名称: 2-Ethynylbenzaldehyde
IUPAC: 2-ethynylbenzaldehyde
現地名: 2-エチニルベンズアルデヒド
英語名: 2-Ethynylbenzaldehyde
分子式: C9H6O
分子量: 130.14

名称と別名

2-ethynylbenzaldehyde38846-64-9DTXSID90348726ortho-ethynylbenzaldehydeRefChem:87029DTXCID80299798627-720-3benzaldehyde, 2-ethynyl-MFCD040399852-ethynyl-benzaldehydeethynyl benzaldehyde2-Ethynylbenzaldehyde, 97%

名称をさらに表示

2-エチニルベンズアルデヒド2-ETHYLNYLBENZALDEHYDE2-Formylphenylacetylene2-Ethynylbenzaldehyde97%2-Ethynylbenzaldehyde 97%2-ETHYLNYLBENZALDEHYDE, 97%Benzaldehyde, 2-ethynyl- (9CI)

SCHEMBL711033AKOS005254645CS-W005336PS-3046SY101505E1420Benzaldehyde,2-ethynyl-CHEMBL232450

データベース識別子

CAS: 38846-64-9
PubChem CID: 640368
DTXSID: DTXSID90348726
ChEMBL: CHEMBL232450
EC Number: 627-720-3
Nikkaji: J882.730C

物性

構造計算による物性

XLogP: 2
極性表面積: 17.1 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: 2
重原子数: 10
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 64 · 64-67 °C (lit.)
沸点: 115 °C · 115 °C(Press: 12 Torr)
比重(密度): 1.07 · 1.07±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
色: Light yellow to light brown
InChI: 1S/C9H6O/c1-2-8-5-3-4-6-9(8)7-10/h1,3-7H
InChIKey: ZEDSAJWVTKUHHK-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccccc1C#C

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 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2912290090
risk_code: 36/37/38
hazard_code: Xi,F
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 · 1 件

使用2-Ethynylbenzaldehyde may be used in the synthesis of the following:iodoisoquinoline-fused benzimidazoles obtained via tandem iodocyclization of 2-ethynylbenzaldehyde with o-benzenediamine and iodine in the presence of copper(I)iodideN-[(7,7a-dihydroisoquinolino[2,1-a]perimidin-13-yl)methyl]-N-isopropylpropan-2-amine obtained via a multi-step processIt may also be used in the synthesis of the following substituted 2-alkynylbenzaldehydes by Sonogashira coupling:2-[(2-bromophenyl)ethynyl]benzaldehyde2-[(2-bromo-5-fluorophenyl)ethynyl]benzaldehyde2-[(2-bromo-5-methylphenyl)ethynyl]benzaldehyde2-(phenylethynyl)benzaldehyde2-[(4-methylphenyl)ethynyl]benzaldehyde