3-ethyl-1,2-dimethyl-1H-imidazol-3-ium trifluoromethanesulfonate

• ChemBase ID: 300914
• Molecular Formular: C8H13F3N2O3S
• Molecular Mass: 274.2606296
• Monoisotopic Mass: 274.05989795
• SMILES: FC(S(=O)(=O)[O-])(F)F.C(C)[n+]1c(n(cc1)C)C
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.CC[n+]1ccn(c1C)C
• InChI: InChI=1S/C7H13N2.CHF3O3S/c1-4-9-6-5-8(3)7(9)2;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: HMAHVRVKBSHMJX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1,2-dimethyl-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1-ethyl-2,3-dimethylimidazol-1-ium triflate
• Synonyms: 1-Ethyl-2,3-dimethylimidazolium trifluoromethanesulfonate

Database IDs

• CAS Number: 174899-72-0
• MDL Number: MFCD07784438

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.4739072
• LogD (pH = 7.4): -3.4739072
• Log P: -3.4739072
• Molar Refractivity: 48.8077 cm^3
• Polarizability: 14.520109 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 98%