lithium(1+) ion 1,1,1,3,3,4,4-heptafluoro-4-[(heptafluoropropan-2-yl)oxy]-2-(trifluoromethyl)butan-2-olate

• ChemBase ID: 99028
• Molecular Formular: C8F17LiO2
• Molecular Mass: 457.9982544
• Monoisotopic Mass: 457.97868853
• SMILES: [O-]C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(OC(C(F)(F)F)(F)C(F)(F)F)F.[Li+]
• Canonical SMILES: FC(C(C(F)(F)F)(OC(C(C(C(F)(F)F)(C(F)(F)F)[O-])(F)F)(F)F)F)(F)F.[Li+]
• InChI: InChI=1S/C8F17O2.Li/c9-2(10,1(26,4(12,13)14)5(15,16)17)8(24,25)27-3(11,6(18,19)20)7(21,22)23;/q-1;+1
• InChIKey: OGZFPKBIAYMEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 1,1,1,3,3,4,4-heptafluoro-4-[(heptafluoropropan-2-yl)oxy]-2-(trifluoromethyl)butan-2-olate
• IUPAC Traditional name: LithoTab 1,1,1,3,3,4,4-heptafluoro-4-[(heptafluoropropan-2-yl)oxy]-2-(trifluoromethyl)butan-2-olate
• Synonyms: Lithium 1,1,1,3,3,4,4-heptafluoro-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethoxy]-2-(trifluoromethyl)butan-2-olate; Lithium perfluoro(2,6-dimethyl-5-oxaheptane 2-oxide)

Database IDs

• CAS Number: 78740-39-3
• PubChem SID: 162085329
• PubChem CID: 23694415

CALCULATED PROPERTIES

• Acid pKa: 5.6978827
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2045765
• LogD (pH = 7.4): 3.728287
• Log P: 5.4175634
• Molar Refractivity: 56.205 cm^3
• Polarizability: 17.471354 Å^3
• Polar Surface Area: 32.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 155-157°C/0.3mm
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant