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

• ChemBase编号: 140346
• 分子式: C15H18BF3O2
• 平均质量: 298.1084296
• 单一同位素质量: 298.13519488
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1cccc(c1)C(F)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18BF3O2/c1-13(2)14(3,4)21-16(20-13)9-8-11-6-5-7-12(10-11)15(17,18)19/h5-10H,1-4H3/b9-8+
• InChIKey: RYHKLBBQXCSAQZ-CMDGGOBGSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09038444
• PubChem SID: 24885385; 162234590
• PubChem CID: 16218319

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: 28.525772 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

• 闪点: >110 °C; >230 °F
• 密度: 1.088 g/mL at 25 °C
• 折射率: n20/D 1.4848

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C15H18BF3O2

详细说明

Sigma Aldrich - 677639

包装
1, 5 g in glass bottle