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

• ChemBase编号: 294639
• 分子式: C15H18BF3O2
• 平均质量: 298.1084296
• 单一同位素质量: 298.13519488
• SMILES: FC(c1ccccc1/C=C/B1OC(C)(C)C(C)(C)O1)(F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18BF3O2/c1-13(2)14(3,4)21-16(20-13)10-9-11-7-5-6-8-12(11)15(17,18)19/h5-10H,1-4H3/b10-9+
• InChIKey: AIZXRYDBPGYTGI-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane
• 别名: (E)-4,4,5,5-tetramethyl-2-(2-(trifluoromethyl)styryl)-1,3,2-dioxaborolane

登记号

• CAS号: 1294009-25-8
• PubChem SID: 180680170
• PubChem CID: 72183429

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: 28.526882 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+%