3-methyl-1-(prop-2-en-1-yl)-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane

• ChemBase ID: 143115
• Molecular Formular: C9H11F6N3O4S2
• Molecular Mass: 403.3217592
• Monoisotopic Mass: 403.00951717
• SMILES: C[n+]1ccn(c1)CC=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.C=CCn1cc[n+](c1)C
• InChI: InChI=1S/C7H11N2.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/h3,5-7H,1,4H2,2H3;/q+1;-1
• InChIKey: DHMWATGUEVQTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(prop-2-en-1-yl)-1H-imidazol-3-ium; trifluoro[(trifluoromethanesulfonylazanidyl)sulfonyl]methane
• IUPAC Traditional name: 1-methyl-3-(prop-2-en-1-yl)imidazol-1-ium; bistriflylimide anion
• Synonyms: 1-Allyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide; 1-烯丙基-3-甲基咪唑鎓双(三氟甲基磺酰基)酰亚胺

Database IDs

• CAS Number: 655249-87-9
• MDL Number: MFCD11109343
• PubChem SID: 162237337
• PubChem CID: 71310876

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥98.5% (HPLC)
• Impurities: ≤1% water
• Empirical Formula (Hill Notation): C9H11F6N3O4S2

DETAILS

Sigma Aldrich - 727695

Packaging
5, 50 g in poly bottle