2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile

• ChemBase编号: 308798
• 分子式: C13H16BNO2
• 平均质量: 229.08264
• 单一同位素质量: 229.12740916
• SMILES: B1(OCC(CO1)(C)C)c1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C13H16BNO2/c1-13(2)9-16-14(17-10-13)12-5-3-11(4-6-12)7-8-15/h3-6H,7,9-10H2,1-2H3
• InChIKey: ABRQBFUTHRPJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile
• IUPAC传统名: 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile
• 别名: [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile

登记号

• CAS号: 905966-41-8
• MDL号: MFCD11505333

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5462
• LogD (pH = 7.4): 3.5461998
• Log P: 3.5462
• 摩尔折射率: 61.5107 cm^3
• 极化性: 25.678804 Å^3
• 极化表面积: 42.25 Å^2