pentafluoroanilinium trifluoromethanesulfonate

• ChemBase编号: 94967
• 分子式: C7H2F8NO3S
• 平均质量: 332.1479056
• 单一同位素质量: 331.96276469
• SMILES: Fc1c(c(c(c(c1[NH2+])F)F)F)F.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.Fc1c(F)c(F)c(c(c1F)[NH2+])F
• InChI: InChI=1S/C6H2F5N.CHF3O3S/c7-1-2(8)4(10)6(12)5(11)3(1)9;2-1(3,4)8(5,6)7/h12H2;(H,5,6,7)
• InChIKey: YFUMMJNKHHASQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluoroanilinium trifluoromethanesulfonate
• IUPAC传统名: pentafluoroanilinium triflate
• 别名: PFPAT; Pentafluorophenylammonium triflate; Pentafluorophenylammonium trifluoromethanesulphonate; Pentafluoroanilinium trifluoromethanesulphonate

登记号

• CAS号: 912823-79-1
• MDL号: MFCD08276416
• PubChem SID: 162081619
• PubChem CID: 44629800

理论计算性质

• Acid pKa: 13.217694
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 1.8578296
• LogD (pH = 7.4): 1.857829
• Log P: 1.8578296
• 摩尔折射率: 42.0712 cm^3
• 极化性: 11.021681 Å^3
• 极化表面积: 27.64 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: 300-302°C

安全信息

• 保存注意事项: Corrosive/Harmful