2-[(2,3-difluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 800714
• 分子式: C13H17BF2O2
• 平均质量: 254.0806864
• 单一同位素质量: 254.12896662
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1c(c(ccc1)F)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C13H17BF2O2/c1-12(2)13(3,4)18-14(17-12)8-9-6-5-7-10(15)11(9)16/h5-7H,8H2,1-4H3
• InChIKey: XWMWEOZUDRJYMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-difluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[(2,3-difluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-(2,3-DIFLUOROBENZYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1351
• LogD (pH = 7.4): 4.1351
• Log P: 4.1351
• 摩尔折射率: 61.1469 cm^3
• 极化性: 25.21049 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%