3-methoxy-2-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase编号: 307761
• 分子式: C11H10O3
• 平均质量: 190.1953
• 单一同位素质量: 190.06299418
• SMILES: c1(c(C=O)cccc1OC)OCC#C
• Canonical SMILES: C#CCOc1c(OC)cccc1C=O
• InChI: InChI=1S/C11H10O3/c1-3-7-14-11-9(8-12)5-4-6-10(11)13-2/h1,4-6,8H,7H2,2H3
• InChIKey: HPZRUPFWAKAIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-2-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC传统名: 3-methoxy-2-(prop-2-yn-1-yloxy)benzaldehyde
• 别名: 3-methoxy-2-(prop-2-yn-1-yloxy)benzaldehyde

登记号

• CAS号: 58758-45-5
• MDL号: MFCD07432746

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5984887
• LogD (pH = 7.4): 1.5984887
• Log P: 1.5984887
• 摩尔折射率: 53.1486 cm^3
• 极化性: 19.851513 Å^3
• 极化表面积: 35.53 Å^2