2-(4-formyl-2,6-dimethoxyphenoxy)acetic acid

• ChemBase编号: 311752
• 分子式: C11H12O6
• 平均质量: 240.20938
• 单一同位素质量: 240.0633881
• SMILES: c1(c(cc(cc1OC)C=O)OC)OCC(=O)O
• Canonical SMILES: COc1cc(C=O)cc(c1OCC(=O)O)OC
• InChI: InChI=1S/C11H12O6/c1-15-8-3-7(5-12)4-9(16-2)11(8)17-6-10(13)14/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: NNJAVTAELGZGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-formyl-2,6-dimethoxyphenoxy)acetic acid
• IUPAC传统名: 4-formyl-2,6-dimethoxyphenoxyacetic acid
• 别名: (4-formyl-2,6-dimethoxyphenoxy)acetic acid

登记号

• CAS号: 812642-73-2
• MDL号: MFCD05625240

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8086792
• LogD (pH = 7.4): -2.788495
• Log P: 0.6907177
• 摩尔折射率: 58.1162 cm^3
• 极化性: 22.274113 Å^3
• 极化表面积: 82.06 Å^2