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439286-64-3 molecular structure
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1,2,3-trimethyl-1H-imidazol-3-ium trifluoromethanesulfonate

ChemBase ID: 157395
Molecular Formular: C7H11F3N2O3S
Molecular Mass: 260.2340496
Monoisotopic Mass: 260.04424788
SMILES and InChIs

SMILES:
Cc1n(cc[n+]1C)C.C(F)(F)(F)S(=O)(=O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)C(F)(F)F.Cn1cc[n+](c1C)C
InChI:
InChI=1S/C6H11N2.CHF3O3S/c1-6-7(2)4-5-8(6)3;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKey:
UFMOMJZZKFLOSJ-UHFFFAOYSA-M

Cite this record

CBID:157395 http://www.chembase.cn/molecule-157395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3-trimethyl-1H-imidazol-3-ium trifluoromethanesulfonate
IUPAC Traditional name
1,2,3-trimethylimidazol-1-ium triflate
Synonyms
Trifluoromethanesulfonic acid 1,2,3-Trimethylimidazolium salt
1,2,3-Trimethylimidazolium trifluoromethanesulfonate
三氟甲磺酸1,2,3-三甲基咪唑盐
1,2,3-三甲基咪唑三氟甲磺酸盐
CAS Number
439286-64-3
MDL Number
MFCD08457695
PubChem SID
24845886
162251532
PubChem CID
16211096

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
05942 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211096 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.8307152  LogD (pH = 7.4) -3.8307152 
Log P -3.8307152  Molar Refractivity 44.0591 cm3
Polarizability 12.677787 Å3 Polar Surface Area 8.81 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
Grade
purum expand Show data source
Impurities
≤0.5% water expand Show data source
electrochemical window
-2,5-4.0 V expand Show data source
Empirical Formula (Hill Notation)
C7H11F3N2O3S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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