5-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

• ChemBase编号: 815339
• 分子式: C14H18BNO2
• 平均质量: 243.10922
• 单一同位素质量: 243.14305922
• SMILES: c1(c(ccc(c1)C)B1OC(C(O1)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1cc(C)ccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO2/c1-10-6-7-12(11(8-10)9-16)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
• InChIKey: YPNXTWRHWZOBLW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1116093-68-5

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1826
• LogD (pH = 7.4): 4.1826
• Log P: 4.1826
• 摩尔折射率: 66.4759 cm^3
• 极化性: 27.599068 Å^3
• 极化表面积: 42.25 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%