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216299-72-8 molecular structure
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3-methyl-1-propyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

ChemBase ID: 142628
Molecular Formular: C9H13F6N3O4S2
Molecular Mass: 405.3376392
Monoisotopic Mass: 405.02516723
SMILES and InChIs

SMILES:
CCCn1cc[n+](c1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
Canonical SMILES:
O=S(=O)(C(F)(F)F)[N-]S(=O)(=O)C(F)(F)F.CCCn1cc[n+](c1)C
InChI:
InChI=1S/C7H13N2.C2F6NO4S2/c1-3-4-9-6-5-8(2)7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;/q+1;-1
InChIKey:
CDWUIWLQQDTHRA-UHFFFAOYSA-N

Cite this record

CBID:142628 http://www.chembase.cn/molecule-142628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-propyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
IUPAC Traditional name
1-methyl-3-propylimidazol-1-ium; bistriflylimide anion
Synonyms
Basionics®
PMIM BTA
PMIM TFSI
1-Propyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
1-丙基-3-甲基咪唑鎓双(三氟甲磺酰基)亚胺
CAS Number
216299-72-8
MDL Number
MFCD11111918
PubChem SID
162236854
PubChem CID
12040508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
711705 external link Add to cart Please log in.
Data Source Data ID
PubChem 12040508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.54394513  H Acceptors
H Donor LogD (pH = 5.5) 3.0732763 
LogD (pH = 7.4) 3.0732765  Log P 2.1652188 
Molar Refractivity 31.3346 cm3 Polarizability 14.158181 Å3
Polar Surface Area 77.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
24/25-34-51/53 expand Show data source
Safety Statements
26-36/37/39-45-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314-H411 expand Show data source
GHS Precautionary statements
P273-P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98% (H-NMR) expand Show data source
Grade
produced by BASF expand Show data source
Impurities
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C9H13F6N3O4S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711705 external link
Caution
not available in the US
General description
Sales restrictions may apply
Legal Information
Basionics is a registered trademark of BASF SE

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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