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

• ChemBase编号: 140606
• 分子式: C16H17BF6O2
• 平均质量: 366.1063992
• 单一同位素质量: 366.1225795
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(/C=C/B2OC(C(O2)(C)C)(C)C)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C16H17BF6O2/c1-13(2)14(3,4)25-17(24-13)6-5-10-7-11(15(18,19)20)9-12(8-10)16(21,22)23/h5-9H,1-4H3
• InChIKey: FNYGUDITBZMNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-{2-[3,5-bis(trifluoromethyl)phenyl]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-{2-[3,5-bis(trifluoromethyl)phenyl]ethenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: E-2-[3,5-双(三氟甲基)苯基]乙烯基硼酸频哪醇酯; 反式-2-[3,5-双(三氟甲基)苯基]乙烯基硼酸频哪醇酯; (E)-2-(3,5-Bis(trifluoromethyl)styryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; E-2-[3,5-Bis(trifluoromethyl)phenyl]vinylboronic acid pinacol ester; trans-2-[3,5-Bis(trifluoromethyl)phenyl]vinylboronic acid pinacol ester

登记号

• CAS号: 1073354-87-6
• MDL号: MFCD09038439
• PubChem SID: 24884858; 162234848
• PubChem CID: 16218190

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4014
• LogD (pH = 7.4): 6.4014
• Log P: 6.4014
• 摩尔折射率: 77.437 cm^3
• 极化性: 29.881899 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 36-40 °C
• 闪点: 110 °C; 230 °F

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C16H17BF6O2

详细说明

Sigma Aldrich - 676616

包装
1, 5 g in glass bottle