1-ethyl-3-methyl-1H-imidazol-3-ium 1,1,2,2-tetrafluoroethane-1-sulfonate

• ChemBase ID: 143114
• Molecular Formular: C8H12F4N2O3S
• Molecular Mass: 292.2510928
• Monoisotopic Mass: 292.05047613
• SMILES: CCn1cc[n+](c1)C.C(C(F)(F)S(=O)(=O)[O-])(F)F
• Canonical SMILES: FC(C(S(=O)(=O)[O-])(F)F)F.CCn1cc[n+](c1)C
• InChI: InChI=1S/C6H11N2.C2H2F4O3S/c1-3-8-5-4-7(2)6-8;3-1(4)2(5,6)10(7,8)9/h4-6H,3H2,1-2H3;1H,(H,7,8,9)/q+1;/p-1
• InChIKey: CTEAXVWYCINNCA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-imidazol-3-ium 1,1,2,2-tetrafluoroethane-1-sulfonate
• IUPAC Traditional name: 1-ethyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate
• Synonyms: 1-Ethyl-3-methylimidazolium 1,1,2,2-tetrafluoroethanesulfonate; 1-乙基-3-甲基咪唑 1,1,2,2-四氟乙基磺酸盐

Database IDs

• CAS Number: 880084-63-9
• MDL Number: MFCD16876783
• PubChem SID: 162237336
• PubChem CID: 71310875

CALCULATED PROPERTIES

• Acid pKa: -3.063009
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6391873
• LogD (pH = 7.4): -1.6391877
• Log P: 0.7372111
• Molar Refractivity: 20.9595 cm^3
• Polarizability: 9.21661 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C8H12F4N2O3S

DETAILS

Sigma Aldrich - 727687

Packaging
5, 50 g in poly bottle