(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid

• ChemBase编号: 810348
• 分子式: C14H21BO2
• 平均质量: 232.12634
• 单一同位素质量: 232.16346031
• SMILES: B(O)(O)c1ccc2c(C(CCC2(C)C)(C)C)c1
• Canonical SMILES: OB(c1ccc2c(c1)C(C)(C)CCC2(C)C)O
• InChI: InChI=1S/C14H21BO2/c1-13(2)7-8-14(3,4)12-9-10(15(16)17)5-6-11(12)13/h5-6,9,16-17H,7-8H2,1-4H3
• InChIKey: NXBNRLONOXGRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid
• IUPAC传统名: 5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-ylboronic acid
• 别名: 5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYLBORONIC ACID

理论计算性质

• Acid pKa: 8.834759
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3900003
• LogD (pH = 7.4): 4.3746104
• Log P: 4.3902
• 摩尔折射率: 66.1331 cm^3
• 极化性: 27.393135 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%