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1-Octyl-3-Methylimidazolium Hexafluorophosphate
CAS: 304680-36-2 | C12H23F6N2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
304680-36-2
Molecular Formula:
C12H23F6N2P
Molecular Mass:
340.29 g/mol
Names and Synonyms:
1-Octyl-3-Methylimidazolium Hexafluorophosphate
1H-Imidazolium, 1-methyl-3-octyl-, hexafluorophosphate(1-) (1:1)
1H-Imidazolium, 1-methyl-3-octyl-, hexafluorophosphate(1-)
1-Methyl-3-octylimidazolium hexafluorophosphate
1-Octyl-3-methylimidazolium hexafluorophosphate
1-n-Octyl-3-methylimidazolium hexafluorophosphate
1-Methyl-3-octyl-1H-imidazolium hexafluorophosphate(1-)
[Omim]PF6
1-Methyl-3-octyl-1H-imidazolium hexafluorophosphate
1-Octyl-3-methylimidazolium hexafluorophosphate(1-)
1-Octyl-3-methylimidazolium hexaflurophosphate
1-Methyl-3-octylimidazolium hexafluorophosphate(1-)
1-Methyl-3-n-octylimidazolium Hexafluorophosphate
Identifiers:
SMILES:
CCCCCCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChI:
InChI=1S/C12H23N2.F6P/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-7(2,3,4,5)6/h10-12H,3-9H2,1-2H3;/q+1;-1
Key Properties
Melting Point
-70 °C
CAS Common Chemistry
Density
1.21 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 | 340.29 g/mol | CAS Common Chemistry |
| 340.292 g/mol | RDKit | |
| 340.150304686 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.21 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].C1=C[N+](=CN1C)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H23N2.F6P/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-7(2,3,4,5)6/h10-12H,3-9H2,1-2H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=GRCIJNHHTXBJAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70 °C | CAS Common Chemistry |
| Name | 1-Octyl-3-methylimidazolium hexafluorophosphate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 8.809999999999999 Ų | RDKit |
| LogP | 6.055500000000005 | RDKit |
| Molar Refractivity | 72.55200000000004 | RDKit |
