2-ethenyl-1-methylpyridin-1-ium trifluoromethanesulfonate

• ChemBase ID: 152758
• Molecular Formular: C9H10F3NO3S
• Molecular Mass: 269.2408096
• Monoisotopic Mass: 269.03334885
• SMILES: C[n+]1ccccc1C=C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.C=Cc1cccc[n+]1C
• InChI: InChI=1S/C8H10N.CHF3O3S/c1-3-8-6-4-5-7-9(8)2;2-1(3,4)8(5,6)7/h3-7H,1H2,2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: VJUSJWUMYXKNPL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenyl-1-methylpyridin-1-ium trifluoromethanesulfonate
• IUPAC Traditional name: 2-ethenyl-1-methylpyridin-1-ium triflate
• Synonyms: 1-Methyl-2-vinylpyridinium triflate; 1-methyl-2-vinylpyridinium trifluoromethanesulfonate; 1-甲基-2-乙烯基吡啶三氟甲基磺酸酯

Database IDs

• CAS Number: 339530-78-8
• MDL Number: MFCD00210068
• PubChem SID: 24885964; 162246901
• PubChem CID: 16218414

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.683281
• LogD (pH = 7.4): -2.683281
• Log P: -2.683281
• Molar Refractivity: 39.5452 cm^3
• Polarizability: 14.999983 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 98%
• Empirical Formula (Hill Notation): C9H10F3NO3S

DETAILS

Sigma Aldrich - 69701

Packaging
100, 500 mg in glass bottle