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Molecule
1-Butyl-3-Methylimidazolium Hexafluorophosphate
CAS: 174501-64-5 · C8H15F6N2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 174501-64-5
- Molecular Formula
- C8H15F6N2P
- Molecular Mass
- 284.18 g/mol
Identifiers
CAS Registry Number
174501-64-5
SMILES
CCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChI Key
IXQYBUDWDLYNMA-UHFFFAOYSA-N
InChI
InChI=1S/C8H15N2.F6P/c1-3-4-5-10-7-6-9(2)8-10;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;/q+1;-1
Names and Synonyms
- 1-Butyl-3-Methylimidazolium Hexafluorophosphate Synonym
- 1H-Imidazolium, 1-butyl-3-methyl-, hexafluorophosphate(1-) Synonym
- 1H-Imidazolium, 3-butyl-1-methyl-, hexafluorophosphate(1-) (1:1) Synonym
- 1-Butyl-3-methylimidazolium hexafluorophosphate Synonym
- 1-Butyl-3-methyl-1H-imidazolium hexafluorophosphate Synonym
- 1-n-Butyl-3-methylimidazolium hexafluorophosphate Synonym
- 3-Butyl-1-methylimidazolium hexafluorophosphate Synonym
- 1-Butyl-3-methyl-1H-imidazolium hexafluorophosphate(1-) Synonym
- BmimPF6 Synonym
- 1-Methyl-3-butyl imidazolium hexafluorophosphate Synonym
- 1-Butyl-3-methylimidazolium hexafluorophosphate(1-) Synonym
- N-Butyl-N′-methylimidazolium hexafluorophosphate Synonym
- LP 104 Synonym
- Bmim hexafluorophosphate Synonym
- Bmim hexafluorophosphate(1-) Synonym
- BMI-PF 6 Synonym
- 1-Butyl-3-methylimidazolinium hexafluorophosphate Synonym
- Butylmethylimidazolium hexafluorophosphate Synonym
- [C4Mim+][PF6-] Synonym
- 3-Butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.18 g/mol | CAS Common Chemistry |
| 284.1839999999999 g/mol | RDKit | |
| 284.184 g/mol | RDKit | |
| 285.192 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.396 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Butyl-3-methylimidazolium_hexafluorophosphate | CAS Common Chemistry |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].C1=C[N+](=CN1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N2.F6P/c1-3-4-5-10-7-6-9(2)8-10;1-7(2,3,4,5)6/h6-8H,3-5H2,1-2H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IXQYBUDWDLYNMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10.36 °C | CAS Common Chemistry |
| Name | 1-Butyl-3-methylimidazolium hexafluorophosphate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| 8.81 Ų | RDKit | |
| LogP | 4.4951000000000025 | RDKit |
| 4.4951 | RDKit | |
| 4.81 | chempirical lib | |
| Molar Refractivity | 54.08400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 284.08770443000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 284.18 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
