2-(prop-2-yn-1-yloxy)aniline hydrochloride

• ChemBase编号: 310335
• 分子式: C9H10ClNO
• 平均质量: 183.6348
• 单一同位素质量: 183.04509163
• SMILES: C(#C)COc1c(N)cccc1.Cl
• Canonical SMILES: C#CCOc1ccccc1N.Cl
• InChI: InChI=1S/C9H9NO.ClH/c1-2-7-11-9-6-4-3-5-8(9)10;/h1,3-6H,7,10H2;1H
• InChIKey: TVSAEWXHJPZLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(prop-2-yn-1-yloxy)aniline hydrochloride
• IUPAC传统名: 2-(prop-2-yn-1-yloxy)aniline hydrochloride
• 别名: [2-(2-propyn-1-yloxy)phenyl]amine hydrochloride

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1910408
• LogD (pH = 7.4): 1.2144251
• Log P: 1.2147317
• 摩尔折射率: 44.8018 cm^3
• 极化性: 16.573475 Å^3
• 极化表面积: 35.25 Å^2