2-[4-bromo-5-methyl-2-(propan-2-yl)phenoxy]acetic acid

• ChemBase编号: 311905
• 分子式: C12H15BrO3
• 平均质量: 287.1497
• 单一同位素质量: 286.02045634
• SMILES: c1(c(cc(c(c1)Br)C)OCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)COc1cc(C)c(cc1C(C)C)Br
• InChI: InChI=1S/C12H15BrO3/c1-7(2)9-5-10(13)8(3)4-11(9)16-6-12(14)15/h4-5,7H,6H2,1-3H3,(H,14,15)
• InChIKey: PWFMMLDUJLXQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-bromo-5-methyl-2-(propan-2-yl)phenoxy]acetic acid
• IUPAC传统名: 4-bromo-2-isopropyl-5-methylphenoxyacetic acid
• 别名: (4-bromo-2-isopropyl-5-methylphenoxy)acetic acid

登记号

• CAS号: 17693-39-9
• MDL号: MFCD04971512

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5449357
• LogD (pH = 7.4): 0.37557706
• Log P: 3.820741
• 摩尔折射率: 65.4606 cm^3
• 极化性: 25.270182 Å^3
• 极化表面积: 46.53 Å^2