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

• ChemBase ID: 139626
• Molecular Formular: C9H15F3N2O3S
• Molecular Mass: 288.2872096
• Monoisotopic Mass: 288.07554801
• SMILES: CCCCn1cc[n+](c1)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.CCCCn1cc[n+](c1)C
• InChI: InChI=1S/C8H15N2.CHF3O3S/c1-3-4-5-10-7-6-9(2)8-10;2-1(3,4)8(5,6)7/h6-8H,3-5H2,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: FRZPYEHDSAQGAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-1H-imidazol-3-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1-butyl-3-methylimidazolium triflate
• Synonyms: 1-n-Butyl-3-methylimidazolium triflate; 1-n-Butyl-3-methylimidazolium trifluoromethanesulfonate; Basionics® VS 12; BMIM Otf; 1-Butyl-3-methylimidazolium trifluoromethanesulfonate; 1-正-丁基-3-甲基咪唑鎓 三氟甲烷磺酸盐; 1-丁基-3-甲基咪唑鎓三氟甲磺酸盐

Database IDs

• CAS Number: 174899-66-2
• EC Number: 000-000-0
• MDL Number: MFCD03427620
• PubChem SID: 24886987; 162233874
• PubChem CID: 2734246

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.1459775
• LogD (pH = 7.4): -2.1459775
• Log P: -2.1459775
• Molar Refractivity: 42.7263 cm^3
• Polarizability: 16.443125 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16°C
• Flash Point: >100 °C; >212 °F; None
• Density: 1.292 g/mL at 20 °C(lit.); 1.295
• Refractive Index: 1.4390; n20/D 1.434

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 25-36/38-51/53; 36/38
• Safety Statements: 26-37; 26-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319; H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (H-NMR); ≥98%; 98%
• Grade: BASF quality
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C9H15F3N2O3S

DETAILS

Sigma Aldrich - 711772

General description
produced by Sigma-Aldrich, production and use of trademark licensed from BASF
Packaging
1 kg in glass bottle
100 g in glass bottle
Legal Information
Basionics is a registered trademark of BASF SE

Sigma Aldrich - 76420

Packaging
5, 25 g in poly bottle

REFERENCES

• Ionic liquid.