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

• ChemBase编号: 296125
• 分子式: C14H15BF6O2
• 平均质量: 340.0691192
• 单一同位素质量: 340.10692944
• SMILES: CC1(C)OB(OC1(C)C)c1c(cc(cc1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H15BF6O2/c1-11(2)12(3,4)23-15(22-11)10-6-5-8(13(16,17)18)7-9(10)14(19,20)21/h5-7H,1-4H3
• InChIKey: RHUHVJUDRBNCNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2,4-双(三氟甲基)苯硼酸频哪醇酯; 2,4-Bis(trifluoromethyl)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD09953467
• PubChem SID: 180681656
• PubChem CID: 46739056

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.666
• LogD (pH = 7.4): 5.666
• Log P: 5.666
• 摩尔折射率: 67.6605 cm^3
• 极化性: 26.48483 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

理化性质

• 沸点: 79-81°C/1mm

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 96%