2-(2-chloro-6-ethoxy-4-formylphenoxy)propanoic acid

• ChemBase编号: 311736
• 分子式: C12H13ClO5
• 平均质量: 272.68162
• 单一同位素质量: 272.0451512
• SMILES: c1(OC(C(=O)O)C)c(cc(cc1OCC)C=O)Cl
• Canonical SMILES: CCOc1cc(C=O)cc(c1OC(C(=O)O)C)Cl
• InChI: InChI=1S/C12H13ClO5/c1-3-17-10-5-8(6-14)4-9(13)11(10)18-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: ZQKVVBDFOFCEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-ethoxy-4-formylphenoxy)propanoic acid
• IUPAC传统名: 2-(2-chloro-6-ethoxy-4-formylphenoxy)propanoic acid
• 别名: 2-(2-chloro-6-ethoxy-4-formylphenoxy)propanoic acid

登记号

• CAS号: 590395-60-1
• MDL号: MFCD04083025

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008307648
• LogD (pH = 7.4): -1.0858554
• Log P: 2.3780057
• 摩尔折射率: 65.7003 cm^3
• 极化性: 25.327374 Å^3
• 极化表面积: 72.83 Å^2