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873788-09-1 molecular structure
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1-butyl-3-(pyridin-2-ylmethyl)-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide

ChemBase ID: 140216
Molecular Formular: C13H18F6N3P
Molecular Mass: 361.2663002
Monoisotopic Mass: 361.11425354
SMILES and InChIs

SMILES:
CCCCn1cc[n+](c1)Cc1ccccn1.F[P-](F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.CCCCn1cc[n+](c1)Cc1ccccn1
InChI:
InChI=1S/C13H18N3.F6P/c1-2-3-8-15-9-10-16(12-15)11-13-6-4-5-7-14-13;1-7(2,3,4,5)6/h4-7,9-10,12H,2-3,8,11H2,1H3;/q+1;-1
InChIKey:
LYRTZSJBJXWSOP-UHFFFAOYSA-N

Cite this record

CBID:140216 http://www.chembase.cn/molecule-140216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-3-(pyridin-2-ylmethyl)-1H-imidazol-3-ium; hexafluoro-λ5-phosphanuide
IUPAC Traditional name
3-butyl-1-(pyridin-2-ylmethyl)imidazol-1-ium hexafluorophosphate
Synonyms
1-Butyl-3-(2-pyridinylmethyl)-1H-imidazolium hexafluorophosphate
1-丁基-3-(2-吡啶基甲基)-1H-咪唑鎓六氟磷酸盐
CAS Number
873788-09-1
MDL Number
MFCD09265040
PubChem SID
162234460
24885019
PubChem CID
16218216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
669121 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5578432  LogD (pH = 7.4) -1.5577066 
Log P -1.5577048  Molar Refractivity 64.6598 cm3
Polarizability 25.133076 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
134 °F expand Show data source
Density
1.303 g/mL at 25 °C expand Show data source
Refractive Index
n/D 1.4726 expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Impurities
≤5% Toluene expand Show data source
Empirical Formula (Hill Notation)
C13H18F6N3P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669121 external link
Packaging
500 mg in glass bottle
Application
Reactant for synthesis of rhodium and iridium catalysts1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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