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

• ChemBase编号: 311548
• 分子式: C12H13ClO3
• 平均质量: 240.68282
• 单一同位素质量: 240.05532196
• SMILES: c1(c(cc(cc1OCC)C=O)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)C=O
• InChI: InChI=1S/C12H13ClO3/c1-3-5-16-12-10(13)6-9(8-14)7-11(12)15-4-2/h3,6-8H,1,4-5H2,2H3
• InChIKey: MKZAWABXOVNIGR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 443291-94-9
• MDL号: MFCD02256480

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.062508
• LogD (pH = 7.4): 3.062508
• Log P: 3.062508
• 摩尔折射率: 64.2845 cm^3
• 极化性: 24.452532 Å^3
• 极化表面积: 35.53 Å^2