1-butyl-1-methylpyrrolidin-1-ium trifluoromethanesulfonate

• ChemBase ID: 143118
• Molecular Formular: C10H20F3NO3S
• Molecular Mass: 291.3309096
• Monoisotopic Mass: 291.11159917
• SMILES: CCCC[N+]1(CCCC1)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CCCC[N+]1(C)CCCC1
• InChI: InChI=1S/C9H20N.CHF3O3S/c1-3-4-7-10(2)8-5-6-9-10;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: WZJDNKTZWIOOJE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1-methylpyrrolidin-1-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1-butyl-1-methylpyrrolidin-1-ium triflate
• Synonyms: BMPyrr OTf; BMPyrrOTf; 1-Butyl-1-methylpyrrolidinium trifluoromethanesulfonate; 1-丁基-1-甲基吡咯烷三氟甲磺酸盐

Database IDs

• CAS Number: 367522-96-1
• MDL Number: MFCD08458925
• Beilstein Number: 9820503
• PubChem SID: 162237340
• PubChem CID: 12195864

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.2424707
• LogD (pH = 7.4): -2.2424707
• Log P: -2.2424707
• Molar Refractivity: 57.3163 cm^3
• Polarizability: 18.064388 Å^3
• Polar Surface Area: 0.0 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: ≥95.0% (T); 95%
• Impurities: ≤0.3% water
• Empirical Formula (Hill Notation): C10H20F3NO3S

DETAILS

Sigma Aldrich - 727725

Packaging
5, 50 g in glass bottle