1-hexyl-3-methyl-1H-imidazol-3-ium trifluoromethanesulfonate

• ChemBase ID: 156486
• Molecular Formular: C11H19F3N2O3S
• Molecular Mass: 316.3403696
• Monoisotopic Mass: 316.10684814
• SMILES: CCCCCCn1cc[n+](c1)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.CCCCCCn1cc[n+](c1)C
• InChI: InChI=1S/C10H19N2.CHF3O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)8(5,6)7/h8-10H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: RABFGPMWVQNDHI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hexyl-3-methyl-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1-hexyl-3-methylimidazolium triflate
• Synonyms: 1-Hexyl-3-methylimidazolium trifluoromethansulfonate; 1-己基-3-甲基三氟甲烷磺酸咪唑鎓

Database IDs

• CAS Number: 460345-16-8
• MDL Number: MFCD03427621
• PubChem SID: 24873301; 24885237; 162250624
• PubChem CID: 2734247

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.2568401
• LogD (pH = 7.4): -1.2568401
• Log P: -1.2568401
• Molar Refractivity: 51.9283 cm^3
• Polarizability: 20.132729 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 6
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); ≥95.0% (T)
• Empirical Formula (Hill Notation): C12H21F3N2O3S

DETAILS

Sigma Aldrich - 67476

Packaging
5, 25 g in glass bottle