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

• ChemBase ID: 97235
• Molecular Formular: C8H13F4NO3S
• Molecular Mass: 279.2523328
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-1-azabicyclo[2.2.2]octan-1-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1-fluoro-1-azabicyclo[2.2.2]octan-1-ium triflate
• Synonyms: N-Fluoroquinuclidinium trifluoromethanesulphonate 97%

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.0727463
• LogD (pH = 7.4): -2.0727463
• Log P: -2.0727463
• Molar Refractivity: 37.0504 cm^3
• Polarizability: 13.351307 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266-268(dec.)°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC4210

Electrophilic fluorinating agent