1-fluoro-1-azabicyclo[2.2.2]octan-1-ium trifluoromethanesulfonate

• ChemBase编号: 97235
• 分子式: C8H13F4NO3S
• 平均质量: 279.2523328
• 单一同位素质量: 279.05522716
• SMILES: [N+]12(CCC(CC1)CC2)F.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.F[N+]12CCC(CC1)CC2
• InChI: InChI=1S/C7H13FN.CHF3O3S/c8-9-4-1-7(2-5-9)3-6-9;2-1(3,4)8(5,6)7/h7H,1-6H2;(H,5,6,7)/q+1;/p-1
• InChIKey: ZKZDANKLHFMJKM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-fluoro-1-azabicyclo[2.2.2]octan-1-ium trifluoromethanesulfonate
• IUPAC传统名: 1-fluoro-1-azabicyclo[2.2.2]octan-1-ium triflate
• 别名: N-Fluoroquinuclidinium trifluoromethanesulphonate 97%

登记号

• CAS号: 10757-83-5
• MDL号: MFCD00168033
• PubChem SID: 162083846
• PubChem CID: 2737511

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -2.0727463
• LogD (pH = 7.4): -2.0727463
• Log P: -2.0727463
• 摩尔折射率: 37.0504 cm^3
• 极化性: 13.351307 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

理化性质

• 熔点: 266-268(dec.)°C

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - PC4210

Electrophilic fluorinating agent