4,4,5,5-tetramethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane

• ChemBase编号: 294563
• 分子式: C15H18BF3O2
• 平均质量: 298.1084296
• 单一同位素质量: 298.13519488
• SMILES: FC(c1ccc(cc1)/C=C/B1OC(C)(C)C(O1)(C)C)(F)F
• Canonical SMILES: FC(c1ccc(cc1)/C=C/B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C15H18BF3O2/c1-13(2)14(3,4)21-16(20-13)10-9-11-5-7-12(8-6-11)15(17,18)19/h5-10H,1-4H3/b10-9+
• InChIKey: ICHUCLGNVHZZQF-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane
• 别名: 4-Trifluoromethyl-trans-beta-styrylboronic acid pinacol ester

登记号

• CAS号: 1242770-50-8
• MDL号: MFCD19703867
• PubChem SID: 180680094
• PubChem CID: 71463720

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5186
• LogD (pH = 7.4): 5.5186
• Log P: 5.5186
• 摩尔折射率: 71.4633 cm^3
• 极化性: 28.525627 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%