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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 216299-72-8
• MDL Number: MFCD11111918
• PubChem SID: 162236854
• PubChem CID: 12040508

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

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 24/25-34-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H411
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98% (H-NMR)
• Grade: produced by BASF
• Impurities: ≤0.5% water
• Empirical Formula (Hill Notation): C9H13F6N3O4S2

DETAILS

Sigma Aldrich - 711705

Caution
not available in the US
General description
Sales restrictions may apply
Legal Information
Basionics is a registered trademark of BASF SE