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

• ChemBase ID: 157685
• Molecular Formular: C8H13F3N2O3S
• Molecular Mass: 274.2606296
• Monoisotopic Mass: 274.05989795
• SMILES: CCn1cc[n+](c1C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.CCn1cc[n+](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: 1-ethyl-2,3-dimethyl-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: 3-ethyl-1,2-dimethylimidazol-1-ium triflate
• Synonyms: 1-Ethyl-2,3-dimethylimidazolium trifluoromethanesulfonate; 1-乙基-2,3-二甲基咪唑鎓三氟甲磺酸盐

Database IDs

• CAS Number: 174899-72-0
• MDL Number: MFCD07784438
• PubChem SID: 162251822; 24844951
• PubChem CID: 16210995

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: 14.520317 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: for electrochemistry
• Impurities: ≤0.25% water
• Antion Traces: bromide (Br-): ≤100 ppm; chloride (Cl-): ≤100 ppm; fluoride (F-): ≤100 ppm
• Empirical Formula (Hill Notation): C8H13F3N2O3S