2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzonitrile

• ChemBase编号: 291546
• 分子式: C14H15BF3NO2
• 平均质量: 297.0806096
• 单一同位素质量: 297.11479379
• SMILES: N#Cc1ccc(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: N#Cc1ccc(cc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-7-10(14(16,17)18)6-5-9(11)8-19/h5-7H,1-4H3
• InChIKey: IUMGFEGPPUQZBJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 863868-28-4
• MDL号: MFCD12407221
• PubChem SID: 180677077
• PubChem CID: 56973107

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5982
• LogD (pH = 7.4): 4.5982
• Log P: 4.5982
• 摩尔折射率: 67.4084 cm^3
• 极化性: 26.91675 Å^3
• 极化表面积: 42.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%