4-({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}methyl)benzonitrile

• ChemBase编号: 796098
• 分子式: C19H21BN2O3
• 平均质量: 336.19264
• 单一同位素质量: 336.16452294
• SMILES: c1(ccc(cc1)COc1nccc(c1)B1OC(C(O1)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)COc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H21BN2O3/c1-18(2)19(3,4)25-20(24-18)16-9-10-22-17(11-16)23-13-15-7-5-14(12-21)6-8-15/h5-11H,13H2,1-4H3
• InChIKey: DVCUMHJGMAYGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}methyl)benzonitrile
• IUPAC传统名: 4-({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}methyl)benzonitrile
• 别名: 4-(((4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)oxy)Methyl)benzonitrile

登记号

• CAS号: 1346708-14-2

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.625997
• LogD (pH = 7.4): 4.626
• Log P: 4.626
• 摩尔折射率: 90.6671 cm^3
• 极化性: 37.043613 Å^3
• 极化表面积: 64.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%