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227617-70-1 molecular structure
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1-butyl-2,3-dimethyl-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

ChemBase ID: 139467
Molecular Formular: C9H17F6N2P
Molecular Mass: 298.2088602
Monoisotopic Mass: 298.1033545
SMILES and InChIs

SMILES:
CCCCn1cc[n+](c1C)C.F[P-](F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.CCCCn1cc[n+](c1C)C
InChI:
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
InChIKey:
JWFPQAXAGSAKRF-UHFFFAOYSA-N

Cite this record

CBID:139467 http://www.chembase.cn/molecule-139467.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-2,3-dimethyl-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide
IUPAC Traditional name
3-butyl-1,2-dimethylimidazol-1-ium hexafluorophosphate
Synonyms
1-Butyl-2,3-dimethyl-1H-imidazol-3-ium hexafluorophosphate(V)
1-Butyl-2,3-dimethylimidazolium hexafluorophosphate
1-丁基-2,3-二甲基咪唑六氟磷酸盐
CAS Number
227617-70-1
MDL Number
MFCD03790877
PubChem SID
162233715
24886133
PubChem CID
11243457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11243457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.5068161  LogD (pH = 7.4) -2.5068161 
Log P -2.5068161  Molar Refractivity 57.9327 cm3
Polarizability 18.20823 Å3 Polar Surface Area 8.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.345 g/mL at 20 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% expand Show data source
≥97.0% (HPLC) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C9H17F6N2P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 70869 external link
Other Notes
Ionic liquid suitable for use in strongly basic conditions, e.g. aldol condensation and metathesis reactions1,2
Packaging
5 g in poly bottle
Physical form
ionic liquid

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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