2-(4-{1-[(dimethylsilyl)oxy]-2,2-dimethylpropyl}phenyl)acetic acid

• ChemBase编号: 800805
• 分子式: C15H24O3Si
• 平均质量: 280.43476
• 单一同位素质量: 280.14947116
• SMILES: C(C(=O)O)c1ccc(cc1)C(O[SiH](C)C)C(C)(C)C
• Canonical SMILES: C[SiH](OC(C(C)(C)C)c1ccc(cc1)CC(=O)O)C
• InChI: InChI=1S/C15H24O3Si/c1-15(2,3)14(18-19(4)5)12-8-6-11(7-9-12)10-13(16)17/h6-9,14,19H,10H2,1-5H3,(H,16,17)
• InChIKey: FDHXASLWGQXPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(dimethylsilyl)oxy]-2,2-dimethylpropyl}phenyl)acetic acid
• IUPAC传统名: (4-{1-[(dimethylsilyl)oxy]-2,2-dimethylpropyl}phenyl)acetic acid
• 别名: [4-(tert-Butyl-dimethyl-silanyloxymethyl)-phenyl]-acetic acid

登记号

• CAS号: 886363-54-8

理论计算性质

• Acid pKa: 4.140072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7839819
• LogD (pH = 7.4): 0.03987632
• Log P: 3.1604
• 摩尔折射率: 73.1398 cm^3
• 极化性: 31.02707 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%