4-(chloromethyl)-1-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium; tetrafluoroboranuide

• ChemBase编号: 796138
• 分子式: C7H14BClF5N2+
• 平均质量: 267.455476
• 单一同位素质量: 267.08587264
• SMILES: F[B-](F)(F)F.[N+]12(CC[N+](CC1)(CC2)F)CCl
• Canonical SMILES: F[B-](F)(F)F.ClC[N+]12CC[N+](CC1)(CC2)F
• InChI: InChI=1S/C7H14ClFN2.BF4/c8-7-10-1-4-11(9,5-2-10)6-3-10;2-1(3,4)5/h1-7H2;/q+2;-1
• InChIKey: BGEKVFLWSAPVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-1-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium; tetrafluoroboranuide
• IUPAC传统名: 4-(chloromethyl)-1-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium tetrafluoroborate
• 别名: 1-(ChloroMethyl)-4-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diiuM tetrafluoroborate

登记号

• CAS号: 140681-55-6

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -4.414943
• LogD (pH = 7.4): -4.414943
• Log P: -4.414943
• 摩尔折射率: 56.7255 cm^3
• 极化性: 16.74862 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%