1-Butyl-3-methylimidazolium trifluoromethanesulfonate

• CAS: 174899-66-2
• Catalog Number: ACM174899662
• Category: Main Products
• Molecular Weight: 288.29
• Molecular Formula: C9H15F3N2O3S
• Description: 1-Butyl-3-methylimidazolium trifluoromethanesulfonate is an aprotic neutral ionic liquid. It can be used as an alternative to lithium perchlorate-diethyl ether mixture in the Diels-Alder reaction.
• Synonyms: BMIMOtf
• IUPAC Name: 1-butyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
• Canonical SMILES: CCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[O-]
• 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
• InChI Key: FRZPYEHDSAQGAS-UHFFFAOYSA-M
• Melting Point: 75-80 °C (lit.)
• Flash Point: 212.0 °F
• Density: 1.2951
• Appearance: Colorless to Yellow to Green clear liquid
• Application: Metal Plating, Electropolishing, Metal Reprocessing, Phase transfer media, Batteries Fuel Cells, Nanomaterials, Industrial Solvents, Nuclear Fuel Red Waste, Enzymatic Catalysis, Lubricants Heat Transfer and Solar Energy Conversion.
• Storage: Store under inert gas, -20℃
• Abbreviation: BMIMOTF
• Chemical Formula: BMIMOTF
• Complexity: 238
• Condition To Avoid: Hygroscopic
• Covalently-Bonded Unit Count: 2
• Exact Mass: 288.075548g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H320 : Causes serious eye irritation.
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Heavy Atom Count: 18
• MDL Number: MFCD03427620
• Monoisotopic Mass: 288.075548g/mol
• NSC Number: 746783
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P363 : Take off contaminated clothing and wash before reuse.
• Refractive Index: n20/D 1.434
• Rotatable Bond Count: 3
• Signal Word: Warning
• Specific Gravity: 1.31

Custom Q&A

What is the molecular formula of 1-butyl-3-methylimidazolium trifluoromethanesulfonate?

The molecular formula is C9H15F3N2O3S.

When was 1-butyl-3-methylimidazolium trifluoromethanesulfonate created and last modified?

It was created on 2005-07-19 and last modified on 2023-12-30.

What is the IUPAC name of 1-butyl-3-methylimidazolium trifluoromethanesulfonate?

The IUPAC name is 1-butyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.

What is the molecular weight of 1-butyl-3-methylimidazolium trifluoromethanesulfonate?

The molecular weight is 288.29 g/mol.

What is the Canonical SMILES of 1-butyl-3-methylimidazolium trifluoromethanesulfonate?

The Canonical SMILES is CCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 1-butyl-3-methylimidazolium trifluoromethanesulfonate?

The InChIKey is FRZPYEHDSAQGAS-UHFFFAOYSA-M.

What is the European Community (EC) Number of 1-butyl-3-methylimidazolium trifluoromethanesulfonate?

The EC Number is 678-094-3.

How many hydrogen bond acceptor counts does 1-butyl-3-methylimidazolium trifluoromethanesulfonate have?

It has 6 hydrogen bond acceptor counts.

What is the topological polar surface area of 1-butyl-3-methylimidazolium trifluoromethanesulfonate?

The topological polar surface area is 74.4 Ų.

Is 1-butyl-3-methylimidazolium trifluoromethanesulfonate a canonicalized compound?

Yes, it is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 33454-82-9
• 79917-90-1

• 174899-66-2

Reference: [1]ChemSusChem,2019,vol. 12,p. 4452 - 4460

Upstream Synthesis Route 2

• 4316-42-1
• 333-27-7

• 174899-66-2

Reference: [1]Molecules,2012,vol. 17,p. 5319 - 5338

Upstream Synthesis Route 3

• 1493-13-6
• 342789-81-5

• 174899-66-2

Reference: [1]Advanced Synthesis and Catalysis,2006,vol. 348,p. 243 - 248