1-fluoropyridin-1-ium; pyridine; tetrafluoroboranuide; trifluoroborane

• ChemBase编号: 302327
• 分子式: C10H10B2F8N2
• 平均质量: 331.8090256
• 单一同位素质量: 332.09023489
• SMILES: B(F)(F)F.[B-](F)(F)(F)F.c1ccncc1.c1cc[n+](cc1)F
• Canonical SMILES: c1cccnc1.F[B-](F)(F)F.F[n+]1ccccc1.FB(F)F
• InChI: InChI=1S/C5H5FN.C5H5N.BF4.BF3/c6-7-4-2-1-3-5-7;1-2-4-6-5-3-1;2-1(3,4)5;2-1(3)4/h1-5H;1-5H;;/q+1;;-1
• InChIKey: BSBNMUUTZSTDRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-fluoropyridin-1-ium; pyridine; tetrafluoroboranuide; trifluoroborane
• IUPAC传统名: 1-fluoropyridin-1-ium boron trifluoride pyridine tetrafluoroborate
• 别名: N-氟吡啶鎓吡啶七氟二硼酯; AccuFluor NFPy; N-Fluoropyridinium pyridine heptafluorodiborate

登记号

• CAS号: 131307-35-2
• MDL号: MFCD00142628

理论计算性质

• Acid pKa: 15.413013
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.5551056
• LogD (pH = 7.4): -1.5551056
• Log P: -1.5551056
• 摩尔折射率: 27.2718 cm^3
• 极化性: 9.315257 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 196-200°C

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3261
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): II
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 90+%

参考文献

• AccuFluor is a registered trademark of AlliedSignal Inc.
• Technical brochure available on request.
• Stable, non-hygroscopic, water- and organic-soluble, moderately powerful electrophilic fluorinating agent, especially for transfer of fluorine to reactive sites of activated olefins (enol esters, silyl enol ethers, enamines) and sulfides. The reactions can be carried out in conventional glass equipment in a solvent such as acetonitrile: J. Org. Chem., 56, 5962 (1991).