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401788-99-6 molecular structure
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1-butyl-4-methylpyridin-1-ium; hexafluoro-λ5-phosphanuide

ChemBase ID: 152495
Molecular Formular: C10H16F6NP
Molecular Mass: 295.2049202
Monoisotopic Mass: 295.09245547
SMILES and InChIs

SMILES:
CCCC[n+]1ccc(cc1)C.F[P-](F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.CCCC[n+]1ccc(cc1)C
InChI:
InChI=1S/C10H16N.F6P/c1-3-4-7-11-8-5-10(2)6-9-11;1-7(2,3,4,5)6/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
InChIKey:
XBSZSSGZQFAUPF-UHFFFAOYSA-N

Cite this record

CBID:152495 http://www.chembase.cn/molecule-152495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-4-methylpyridin-1-ium; hexafluoro-λ5-phosphanuide
IUPAC Traditional name
1-butyl-4-methylpyridin-1-ium hexafluorophosphate
Synonyms
4MBPPF6
1-Butyl-4-methylpyridinium hexafluorophosphate
1-丁基-4-甲基吡啶六氟磷酸盐
CAS Number
401788-99-6
MDL Number
MFCD03095438
PubChem SID
24889099
162246640
PubChem CID
11254899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
88458 external link Add to cart Please log in.
Data Source Data ID
PubChem 11254899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3504746  LogD (pH = 7.4) -1.3504746 
Log P -1.3504746  Molar Refractivity 48.9713 cm3
Polarizability 18.761469 Å3 Polar Surface Area 3.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~45 °C 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
26-36/37 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C10H16F6NP expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 88458 external link
Other Notes
Ionic liquid: reaction kinetics of redox reactions1
Packaging
5, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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