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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
Names and Synonyms:
1-Butyl-3-Methylimidazolium Hexafluorophosphate
1H-Imidazolium, 1-butyl-3-methyl-, hexafluorophosphate(1-)
1H-Imidazolium, 3-butyl-1-methyl-, hexafluorophosphate(1-) (1:1)
1-Butyl-3-methylimidazolium hexafluorophosphate
1-Butyl-3-methyl-1H-imidazolium hexafluorophosphate
1-n-Butyl-3-methylimidazolium hexafluorophosphate
3-Butyl-1-methylimidazolium hexafluorophosphate
1-Butyl-3-methyl-1H-imidazolium hexafluorophosphate(1-)
BmimPF6
1-Methyl-3-butyl imidazolium hexafluorophosphate
1-Butyl-3-methylimidazolium hexafluorophosphate(1-)
N-Butyl-N′-methylimidazolium hexafluorophosphate
LP 104
Bmim hexafluorophosphate
Bmim hexafluorophosphate(1-)
BMI-PF 6
1-Butyl-3-methylimidazolinium hexafluorophosphate
Butylmethylimidazolium hexafluorophosphate
[C4Mim+][PF6-]
3-Butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate
Identifiers:
SMILES:
CCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
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
Key Properties
Melting Point
10.36 °C
CAS Common Chemistry
Density
1.40 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.18 g/mol | CAS Common Chemistry |
| 284.1839999999999 g/mol | RDKit | |
| 284.08770443000003 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| LogP | 4.4951000000000025 | RDKit |
| Molar Refractivity | 54.08400000000002 | RDKit |
