2-[3-(benzyloxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 815329
• 分子式: C20H25BO3
• 平均质量: 324.2217
• 单一同位素质量: 324.18967506
• SMILES: O1B(OC(C1(C)C)(C)C)c1cc(cc(c1)C)OCc1ccccc1
• Canonical SMILES: Cc1cc(OCc2ccccc2)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C20H25BO3/c1-15-11-17(21-23-19(2,3)20(4,5)24-21)13-18(12-15)22-14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3
• InChIKey: MTTJDHPMRLMQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(benzyloxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[3-(benzyloxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(3-(benzyloxy)-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

登记号

• CAS号: NONE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8915
• LogD (pH = 7.4): 5.8915
• Log P: 5.8915
• 摩尔折射率: 91.8301 cm^3
• 极化性: 37.89502 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%