methyl 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate

• ChemBase编号: 813827
• 分子式: C16H23BO4
• 平均质量: 290.16242
• 单一同位素质量: 290.16893962
• SMILES: c1(C(=O)OC)ccc(cc1)CCB1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)11-10-12-6-8-13(9-7-12)14(18)19-5/h6-9H,10-11H2,1-5H3
• InChIKey: YUIVWVVZHDHOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
• IUPAC传统名: methyl 4-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
• 别名: methyl 4-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl)benzoate

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4
• LogD (pH = 7.4): 4.4
• Log P: 4.4
• 摩尔折射率: 77.3404 cm^3
• 极化性: 32.041092 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%