2-[2-fluoro-3-methyl-4-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 301135
• 分子式: C18H26BFO4
• 平均质量: 336.2060432
• 单一同位素质量: 336.19081793
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1F)C)OC1CCCCO1
• Canonical SMILES: Cc1c(ccc(c1F)B1OC(C(O1)(C)C)(C)C)OC1CCCCO1
• InChI: InChI=1S/C18H26BFO4/c1-12-14(22-15-8-6-7-11-21-15)10-9-13(16(12)20)19-23-17(2,3)18(4,5)24-19/h9-10,15H,6-8,11H2,1-5H3
• InChIKey: RPWLRVFHYWWVCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-3-methyl-4-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[2-fluoro-3-methyl-4-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 2-Fluoro-3-methyl-4-(2-tetrahydropyranoxy)phenylboronic acid pinacol ester; 2-Fluoro-3-methyl-4-(2-tetrahydropyranyloxy)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD22419263

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9495
• LogD (pH = 7.4): 4.9495
• Log P: 4.9495
• 摩尔折射率: 85.4674 cm^3
• 极化性: 35.28698 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 96%