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304680-36-2 molecular structure
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3-methyl-1-octyl-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

ChemBase ID: 301126
Molecular Formular: C12H23F6N2P
Molecular Mass: 340.2886002
Monoisotopic Mass: 340.1503047
SMILES and InChIs

SMILES:
F[P-](F)(F)(F)(F)F.C[n+]1cn(cc1)CCCCCCCC
Canonical SMILES:
F[P-](F)(F)(F)(F)F.CCCCCCCCn1cc[n+](c1)C
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
InChIKey:
GRCIJNHHTXBJAK-UHFFFAOYSA-N

Cite this record

CBID:301126 http://www.chembase.cn/molecule-301126.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-octyl-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide
IUPAC Traditional name
1-octyl-3-methylimidazolium hexafluorophosphate
Synonyms
1-Methyl-3-n-octylimidazolium hexafluorophosphate
1-methyl-3-octylimidazolium hexafluorophosphate
CAS Number
304680-36-2
MDL Number
MFCD06798203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.36770278  LogD (pH = 7.4) -0.36770278 
Log P -0.36770278  Molar Refractivity 61.1303 cm3
Polarizability 23.823648 Å3 Polar Surface Area 8.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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