1-(3-cyanopropyl)-3-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 142520
• Molecular Formular: C10H12F6N4O4S2
• Molecular Mass: 430.3470992
• Monoisotopic Mass: 430.0204162
• SMILES: C[n+]1ccn(c1)CCCC#N.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.N#CCCCn1cc[n+](c1)C
• InChI: InChI=1S/C8H12N3.C2F6NO4S2/c1-10-6-7-11(8-10)5-3-2-4-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-8H,2-3,5H2,1H3;/q+1;-1
• InChIKey: NNNHNBMBLGKXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopropyl)-3-methyl-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 3-(3-cyanopropyl)-1-methylimidazol-1-ium; bistriflylimide anion
• Synonyms: 1-Methyl-3-(3-cyanopropyl)imidazolium bis(trifluoromethylsulfonyl)amide; 1-(3-Cyanopropyl)-3-methylimidazolium bis(trifluoromethylsulfonyl)amide; 1-甲基-3-(3-氰丙基)咪唑鎓双(三氟甲磺酰基)酰胺; 1-(3-氰丙基)-3-甲基咪唑鎓双(三氟甲磺酰基)酰胺

Database IDs

• CAS Number: 778593-18-3
• MDL Number: MFCD09265194
• PubChem SID: 162236749; 24864284
• PubChem CID: 11690517

CALCULATED PROPERTIES

• Acid pKa: -0.54394513
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0732763
• LogD (pH = 7.4): 3.0732765
• Log P: 2.1652188
• Molar Refractivity: 31.3346 cm^3
• Polarizability: 14.158181 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.441

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.5% (HPLC/T)
• Impurities: ≤0.1% water; ≤10 mg/kg halogenes (as chloride)
• Empirical Formula (Hill Notation): C10H12F6N4O4S2

DETAILS

Sigma Aldrich - 38943

General description
Nitrile-functionalized ionic liquid showing superior characteristics in Suzuki and Stille coupling reactions1.
Packaging
5, 25 g in glass bottle