1-(3-cyanopropyl)pyridin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 136150
• Molecular Formular: C11H11F6N3O4S2
• Molecular Mass: 427.3431592
• Monoisotopic Mass: 427.00951717
• SMILES: c1cc[n+](cc1)CCCC#N.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)(F)F.N#CCCC[n+]1ccccc1
• InChI: InChI=1S/C9H11N2.C2F6NO4S2/c10-6-2-5-9-11-7-3-1-4-8-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1,3-4,7-8H,2,5,9H2;/q+1;-1
• InChIKey: JOZMARQATICSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopropyl)pyridin-1-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-(3-cyanopropyl)pyridin-1-ium; bistriflylimide anion
• Synonyms: 1-(3-Cyanopropyl)pyridinium bis(trifluoromethylsulfonyl)imide; 1-(3-氰丙基)吡啶鎓双(三氟甲基磺酰基)亚胺

Database IDs

• CAS Number: 820972-37-0
• MDL Number: MFCD09265190
• PubChem SID: 24850237; 162230421
• PubChem CID: 16036830

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 1.458±0.001

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% (T)
• Impurities: ≤0.1% water; ≤10 mg/kg halogenes
• Empirical Formula (Hill Notation): C11H11F6N3O4S2

DETAILS

Sigma Aldrich - 16819

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