2-(4-bromo-2-formyl-6-methoxyphenoxy)acetic acid

• ChemBase编号: 311753
• 分子式: C10H9BrO5
• 平均质量: 289.07946
• 单一同位素质量: 287.96333539
• SMILES: c1(c(c(cc(c1)Br)OC)OCC(=O)O)C=O
• Canonical SMILES: COc1cc(Br)cc(c1OCC(=O)O)C=O
• InChI: InChI=1S/C10H9BrO5/c1-15-8-3-7(11)2-6(4-12)10(8)16-5-9(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: RCDYCPFAYHFSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetic acid
• IUPAC传统名: 4-bromo-2-formyl-6-methoxyphenoxyacetic acid
• 别名: (4-bromo-2-formyl-6-methoxyphenoxy)acetic acid

登记号

• CAS号: 20037-38-1
• MDL号: MFCD04083027

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3719312
• LogD (pH = 7.4): -1.899015
• Log P: 1.6171416
• 摩尔折射率: 59.2758 cm^3
• 极化性: 22.728586 Å^3
• 极化表面积: 72.83 Å^2