2-({3,3-dimethylbicyclo[2.2.1]heptan-2-yl}methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 296429
• 分子式: C16H29BO2
• 平均质量: 264.21126
• 单一同位素质量: 264.22606057
• SMILES: B1(OC(C(O1)(C)C)(C)C)CC1C2CCC(C2)C1(C)C
• Canonical SMILES: CC1(C)C2CCC(C1CB1OC(C(O1)(C)C)(C)C)C2
• InChI: InChI=1S/C16H29BO2/c1-14(2)12-8-7-11(9-12)13(14)10-17-18-15(3,4)16(5,6)19-17/h11-13H,7-10H2,1-6H3
• InChIKey: GUIVFDQUMQHBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3,3-dimethylbicyclo[2.2.1]heptan-2-yl}methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-({3,3-dimethylbicyclo[2.2.1]heptan-2-yl}methyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 3,3-二甲基二环[2.2.1]七-2-甲基硼酸频哪酯, 异构体混合物; 2-(3,3-Dimethylbicyclo[2.2.1]hept-2-ylmethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3,3-Dimethylbicyclo[2.2.1]hept-2-ylmethylboronic acid pinacol ester, mixture of isomers

登记号

• MDL号: MFCD09953482
• PubChem SID: 180681960
• PubChem CID: 53429040

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.575
• LogD (pH = 7.4): 4.575
• Log P: 4.575
• 摩尔折射率: 73.4872 cm^3
• 极化性: 31.39147 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 90+%