1-fluoro-2,4,6-trimethylpyridin-1-ium trifluoromethanesulfonate

• ChemBase ID: 97336
• Molecular Formular: C9H11F4NO3S
• Molecular Mass: 289.2471528
• Monoisotopic Mass: 289.0395771
• SMILES: [n+]1(c(cc(cc1C)C)C)F.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.Cc1cc(C)cc([n+]1F)C
• InChI: InChI=1S/C8H11FN.CHF3O3S/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;/p-1
• InChIKey: PRIGFEJKMMRJSF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2,4,6-trimethylpyridin-1-ium trifluoromethanesulfonate
• IUPAC Traditional name: 1-fluoro-2,4,6-trimethylpyridin-1-ium triflate
• Synonyms: 1-Fluoro-sym-collidinium triflate; 1-Fluoro-2,4,6-trimethylpyridinium triflate; N-Fluoro-2,4,6-trimethylpyridinium triflate 97%; 1-氟-2,4,6-三甲基吡啶三氟甲烷磺酸盐

Database IDs

• CAS Number: 107264-00-6
• MDL Number: MFCD00067525
• Beilstein Number: 4777118
• PubChem SID: 24863547; 162083946
• PubChem CID: 2724575

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7106423
• LogD (pH = 7.4): -1.7106423
• Log P: -1.7106423
• Molar Refractivity: 41.995 cm^3
• Polarizability: 14.589472 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165 °C(lit.); 164-170 °C; 168-170°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 36-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 85%; 95%
• Grade: technical grade
• Empirical Formula (Hill Notation): C9H11F4NO3S

DETAILS

Apollo Scientific Ltd - PC4377Y

Electrophilic fluorinating agent

Sigma Aldrich - 738115

Packaging
1 g in glass bottle
Application
Reactant for:
• Pd(II)-catalyzed para-selective C-H arylation1
• Fluorination reactions2
• Oxidant in oxidatively-induced aryl-CF3 bond-formation3
• Pd(II)-catalyzed C-H olefination reactions4

Sigma Aldrich - 378216

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Pd(II)-catalyzed para-selective C-H arylation1
• Fluorination reactions2
• Oxidant in oxidatively-induced aryl-CF3 bond-formation3
• Pd(II)-catalyzed C-H olefination reactions4