化工社化工社 化学情報印刷レポート · 研究参考用
HCID 640368作成日：2026年10月26日
2-エチニルベンズアルデヒド
2-エチニルベンズアルデヒド · 2-Ethynylbenzaldehyde · 2-ETHYLNYLBENZALDEHYDE · 2-Formylphenylacetylene · Benzaldehyde, 2-ethynyl- · 2-Ethynylbenzaldehyde97% · 2-Ethynylbenzaldehyde 97% · 2-ETHYLNYLBENZALDEHYDE, 97%
https://huagongshe.com/ja/chemical/640368
識別子と物理属性
| CAS No. | 38846-64-9 |
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| 分子式 | C9H6O |
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| 平均分子量 | 130.14 g/mol |
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| 単同位体質量 | 130.04186481 g/mol |
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| SMILES | C#Cc1ccccc1C=O |
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| InChIKey | ZEDSAJWVTKUHHK-UHFFFAOYSA-N |
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| PubChem CID | 640368 |
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| ChEMBL | CHEMBL232450 |
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| EC No. | 627-720-3 |
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| DTXSID | DTXSID90348726 |
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| 現地名 | 2-エチニルベンズアルデヒド |
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化学・物理的性質
| XLogP | 2 |
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| 極性表面積 | 17.1 |
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| 水素結合供与体数 | 0 |
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| 水素結合受容体数 | 1 |
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| 回転可能結合数 | 2 |
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| 重原子数 | 10 |
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| 形式電荷 | 0 |
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| 複雑度 | 163 |
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| 融点 | 64-67 °C (lit.) |
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| 沸点 | 115 °C(Press: 12 Torr) |
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| 密度 | 1.07±0.1 g/cm3(Predicted) |
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| 貯蔵条件 | Keep in dark place,Sealed in dry,Room Temperature |
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| 外観・状態 | solid |
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| 色 | Light yellow to light brown |
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| InChI | 1S/C9H6O/c1-2-8-5-3-4-6-9(8)7-10/h1,3-7H |
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| InChIKey | ZEDSAJWVTKUHHK-UHFFFAOYSA-N |
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| SMILES | [H]C(=O)c1ccccc1C#C |
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安全性と法規制
| GHS 分類 | WarningH315 (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. |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| 水環境危害等級（WGK） | 3 |
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| 税関コード | 2912290090 |
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| 危険文句（R） | 36/37/38 |
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| 危険表示 | Xi,F |
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| 安全措置（S） | 26-36 |
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| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
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| 貯蔵分類 | 11 - Combustible Solids |
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用途
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
