3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)benzaldehyde

• ChemBase编号: 311556
• 分子式: C11H11ClO3
• 平均质量: 226.65624
• 单一同位素质量: 226.03967189
• SMILES: c1(c(cc(cc1OC)C=O)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)C=O
• InChI: InChI=1S/C11H11ClO3/c1-3-4-15-11-9(12)5-8(7-13)6-10(11)14-2/h3,5-7H,1,4H2,2H3
• InChIKey: HXTUEFQOQGLKHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• IUPAC传统名: 3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)benzaldehyde
• 别名: 4-(allyloxy)-3-chloro-5-methoxybenzaldehyde

登记号

• CAS号: 428479-97-4
• MDL号: MFCD02256395

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7057002
• LogD (pH = 7.4): 2.7057002
• Log P: 2.7057002
• 摩尔折射率: 59.5359 cm^3
• 极化性: 22.619274 Å^3
• 极化表面积: 35.53 Å^2