4-chloro-2,5-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

• ChemBase编号: 291417
• 分子式: C17H22B2ClNO4
• 平均质量: 361.43588
• 单一同位素质量: 361.14234667
• SMILES: N#Cc1cc(B2OCC(C)(C)CO2)c(Cl)cc1B1OCC(C)(C)CO1
• Canonical SMILES: N#Cc1cc(B2OCC(CO2)(C)C)c(cc1B1OCC(CO1)(C)C)Cl
• InChI: InChI=1S/C17H22B2ClNO4/c1-16(2)8-22-18(23-9-16)13-6-15(20)14(5-12(13)7-21)19-24-10-17(3,4)11-25-19/h5-6H,8-11H2,1-4H3
• InChIKey: QJVLPNSCIQJOBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2,5-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• IUPAC传统名: 4-chloro-2,5-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• 别名: 4-Chloro-2,5-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

登记号

• CAS号: 1072944-28-5
• MDL号: MFCD09878542
• PubChem SID: 180676948
• PubChem CID: 46739053

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.442
• LogD (pH = 7.4): 6.442
• Log P: 6.442
• 摩尔折射率: 86.916 cm^3
• 极化性: 37.711784 Å^3
• 极化表面积: 60.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%