1,1,1,2,2-pentafluoro-2-{[(pentafluoroethanesulfonyl)azanidyl]sulfonyl}ethane; 1-ethyl-3-methyl-1H-imidazol-3-ium

• ChemBase ID: 152232
• Molecular Formular: C10H11F10N3O4S2
• Molecular Mass: 491.326072
• Monoisotopic Mass: 491.00313005
• SMILES: CCn1cc[n+](c1)C.C(C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(C(F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(S(=O)(=O)[N-]S(=O)(=O)C(C(F)(F)F)(F)F)(F)F)(F)F.CCn1cc[n+](c1)C
• InChI: InChI=1S/C6H11N2.C4F10NO4S2/c1-3-8-5-4-7(2)6-8;5-1(6,7)3(11,12)20(16,17)15-21(18,19)4(13,14)2(8,9)10/h4-6H,3H2,1-2H3;/q+1;-1
• InChIKey: SUDHVXIPIDQEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentafluoro-2-{[(pentafluoroethanesulfonyl)azanidyl]sulfonyl}ethane; 1-ethyl-3-methyl-1H-imidazol-3-ium
• IUPAC Traditional name: 1,1,1,2,2-pentafluoro-2-[(pentafluoroethanesulfonyl)azanidylsulfonyl]ethane; 1-ethyl-3-methylimidazolium
• Synonyms: EMIMBeTi; 1-Ethyl-3-methylimidazolium bis(pentafluoroethylsulfonyl)imide; 1-乙基-3-甲基咪唑啉双(五氟乙基磺酰基)亚胺

Database IDs

• CAS Number: 216299-76-2
• MDL Number: MFCD03788926
• PubChem SID: 24864147; 162246377
• PubChem CID: 16212470

CALCULATED PROPERTIES

• Acid pKa: -0.07462919
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2291446
• LogD (pH = 7.4): 3.2291455
• Log P: 2.321088
• Molar Refractivity: 43.3126 cm^3
• Polarizability: 17.941734 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≤-1 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (H-NMR)
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C10H11F10N3O4S2

DETAILS

Sigma Aldrich - 39056

Other Notes
Novel ionic liquid which is exremely hydrophobic, has improved thermal stability and shows no reactivity towards water or air
Packaging
1 g in poly bottle
Legal Information
Product protected by U.S. Patent 5,827,602 assigned to Covalent Associates, Inc. Woburn, Ma, USA
Physical form
fluorinated, hydrophobic ionic liquid