1,2,3-trimethyl-1H-imidazol-3-ium trifluoromethanesulfonate

• ChemBase ID: 157395
• Molecular Formular: C7H11F3N2O3S
• Molecular Mass: 260.2340496
• Monoisotopic Mass: 260.04424788
• SMILES: Cc1n(cc[n+]1C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.Cn1cc[n+](c1C)C
• InChI: InChI=1S/C6H11N2.CHF3O3S/c1-6-7(2)4-5-8(6)3;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: UFMOMJZZKFLOSJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trimethyl-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1,2,3-trimethylimidazol-1-ium triflate
• Synonyms: Trifluoromethanesulfonic acid 1,2,3-Trimethylimidazolium salt; 1,2,3-Trimethylimidazolium trifluoromethanesulfonate; 三氟甲磺酸1,2,3-三甲基咪唑盐; 1,2,3-三甲基咪唑三氟甲磺酸盐

Database IDs

• CAS Number: 439286-64-3
• MDL Number: MFCD08457695
• PubChem SID: 162251532; 24845886
• PubChem CID: 16211096

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.8307152
• LogD (pH = 7.4): -3.8307152
• Log P: -3.8307152
• Molar Refractivity: 44.0591 cm^3
• Polarizability: 12.677787 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 1
• 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: ≥97.0% (HPLC)
• Grade: purum
• Impurities: ≤0.5% water
• electrochemical window: -2,5-4.0 V
• Empirical Formula (Hill Notation): C7H11F3N2O3S