2-fluoro-1,3-dimethylpyridin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 152159
• Molecular Formular: C14H16FNO3S
• Molecular Mass: 297.3451432
• Monoisotopic Mass: 297.0834926
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc[n+](c1F)C
• Canonical SMILES: Cc1ccc[n+](c1F)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C7H9FN.C7H8O3S/c1-6-4-3-5-9(2)7(6)8;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: HXUOPSAHPZTNGS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1,3-dimethylpyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-fluoro-1,3-dimethylpyridin-1-ium tosylate
• Synonyms: 1,3-Dimethyl-2-fluoropyridinium p-toluenesulfonate; 2-Fluoro-1,3-dimethylpyridinium p-toluenesulfonate; 1,3-二甲基-2-氟吡啶鎓对甲苯磺酸盐; 2-氟-1,3-二甲基吡啶鎓对甲苯磺酸盐

Database IDs

• CAS Number: 59387-91-6
• EC Number: 261-731-0
• MDL Number: MFCD00043195
• PubChem SID: 162246304; 24865080
• PubChem CID: 6453802

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-116 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (N)
• Empirical Formula (Hill Notation): C7H9FN · C7H7O3S

DETAILS

Sigma Aldrich - 40238

Other Notes
Reagent for the efficient preparation of carboxylic acid fluorides, the cyclisation of unsaturated alcohols and a convenient method for the oxidation of alcohols. Review1
Packaging
5 g in glass bottle