1-Butyl-2,3-dimethylimidazolium Hexafluorophosphate

• CAS: 227617-70-1
• Catalog Number: ACM227617701
• Category: Imidazolium Ionic Liquids
• Molecular Weight: 298.21
• Molecular Formula: C9H17F6N2P
• Description: 1-Butyl-2,3-dimethylimidazolium hexafluorophosphate is an ionic liquid that can be used as a green solvent in the separation of endosulfan from water. It can also be used in the preparation of carbon paste electrode, applicable in the detection of adenosine-5'-triphosphate in injection samples.
• Synonyms: BDiMIM PF6, Im114 PF6
• IUPAC Name: 1-butyl-2,3-dimethylimidazol-3-ium;hexafluorophosphate
• Canonical SMILES: CCCCN1C=C[N+](=C1C)C.F[P-](F)(F)(F)(F)F
• InChI: 1S/C9H17N2.F6P/c1-4-5-6-11-8-7-10(3)9(11)2;1-7(2,3,4,5)6/h7-8H,4-6H2,1-3H3;/q+1;-1
• InChI Key: JWFPQAXAGSAKRF-UHFFFAOYSA-N
• Melting Point: 38 °C
• Flash Point: Not applicable
• Density: 1.345 g/mL at 20 °C(lit.)
• Solubility: insoluble in Toluene,Ether
• Appearance: White to Light yellow powder to crystal
• Application: CAS: 227617-70-1, MF: C9H17F6N2P, MW: 298.21
• Storage: −20°C
• Abbreviation: BDMIMPF6
• Chemical Formula: BDMIMPF6
• Complexity: 177
• Covalently-Bonded Unit Count: 2
• Exact Mass: 298.103355g/mol
• Formal Charge: 0
• Hazard Statements: H315-H319
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Heavy Atom Count: 18
• MDL Number: MFCD12964977
• Monoisotopic Mass: 298.103355g/mol
• Precautionary Statements: P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362
• Refractive Index: n20/D 1.578
• Rotatable Bond Count: 3
• Signal Word: Warning
• Viscosity: 554 cP (45 °C)

Custom Q&A

What is the molecular formula of 1-butyl-2,3-dimethylimidazolium hexafluorophosphate?

The molecular formula is C9H17F6N2P.

When was the compound created and last modified?

It was created on October 26, 2006, and last modified on December 30, 2023.

What is the IUPAC name of the compound?

The IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium;hexafluorophosphate.

What are some synonyms for 1-butyl-2,3-dimethylimidazolium hexafluorophosphate?

Some synonyms include 1-Butyl-2,3-dimethyl-1H-imidazol-3-ium hexafluorophosphate and 1,2-Dimethyl-3-butylimidazolium hexafluoro phosphate.

What is the molecular weight of the compound?

The molecular weight is 298.21 g/mol.

What is the InChIKey of the compound?

The InChIKey is JWFPQAXAGSAKRF-UHFFFAOYSA-N.

How many hydrogen bond acceptor counts does the compound have?

The compound has 7 hydrogen bond acceptor counts.

What is the topological polar surface area of the compound?

The topological polar surface area is 8.8 2.

How many rotatable bond counts does the compound have?

The compound has 3 rotatable bond counts.

Is the compound canonicalized?

Yes, the compound is canonicalized according to PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 1739-84-0
• 109-65-9

• 227617-70-1

Reference: [1] Synthesis, 2003, # 17, p. 2626 - 2628

Upstream Synthesis Route 2

• 1739-84-0

• 227617-70-1

Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 24, p. 4673 - 4676
[2] Dalton Transactions, 2017, vol. 46, # 36, p. 12185 - 12200

Upstream Synthesis Route 3

• 90076-65-6

• 227617-70-1

Reference: [1] Dalton Transactions, 2017, vol. 46, # 36, p. 12185 - 12200