5-fluoro-2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

• ChemBase编号: 291536
• 分子式: C14H17BFNO2
• 平均质量: 261.0996832
• 单一同位素质量: 261.13363741
• SMILES: N#Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1C
• Canonical SMILES: N#Cc1cc(F)c(cc1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BFNO2/c1-9-6-11(12(16)7-10(9)8-17)15-18-13(2,3)14(4,5)19-15/h6-7H,1-5H3
• InChIKey: HTUJWJWTEQBFEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1192023-08-7
• MDL号: MFCD12405378
• PubChem SID: 180677067
• PubChem CID: 53217167

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3221
• LogD (pH = 7.4): 4.3221
• Log P: 4.3221
• 摩尔折射率: 66.6923 cm^3
• 极化性: 27.25885 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: 95+%