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330671-29-9 molecular structure
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1-butyl-1-methylpyrrolidin-1-ium; hexafluoro-λ5-phosphanuide

ChemBase ID: 141826
Molecular Formular: C9H20F6NP
Molecular Mass: 287.2259802
Monoisotopic Mass: 287.1237556
SMILES and InChIs

SMILES:
CCCC[N+]1(CCCC1)C.F[P-](F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.CCCC[N+]1(C)CCCC1
InChI:
InChI=1S/C9H20N.F6P/c1-3-4-7-10(2)8-5-6-9-10;1-7(2,3,4,5)6/h3-9H2,1-2H3;/q+1;-1
InChIKey:
HCGXEKKFZYYPFF-UHFFFAOYSA-N

Cite this record

CBID:141826 http://www.chembase.cn/molecule-141826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-1-methylpyrrolidin-1-ium; hexafluoro-λ5-phosphanuide
IUPAC Traditional name
1-butyl-1-methylpyrrolidin-1-ium hexafluorophosphate
Synonyms
1-Butyl-1-methylpyrrolidinium hexafluorophosphate
1-丁基-1-甲基吡咯烷六氟磷酸盐
CAS Number
330671-29-9
MDL Number
MFCD08458501
Beilstein Number
11148397
PubChem SID
162236060
PubChem CID
53316409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
713120 external link Add to cart Please log in.
Data Source Data ID
PubChem 53316409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2424707  LogD (pH = 7.4) -2.2424707 
Log P -2.2424707  Molar Refractivity 57.3163 cm3
Polarizability 18.064388 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
≥97.5% (T) expand Show data source
Impurities
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C9H20F6NP expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 713120 external link
Packaging
5, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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