pyridine; trifluoromethanesulfonic acid

• ChemBase ID: 150201
• Molecular Formular: C6H6F3NO3S
• Molecular Mass: 229.1769496
• Monoisotopic Mass: 229.00204872
• SMILES: c1ccncc1.C(F)(F)(F)S(=O)(=O)O
• Canonical SMILES: c1cccnc1.FC(S(=O)(=O)O)(F)F
• InChI: InChI=1S/C5H5N.CHF3O3S/c1-2-4-6-5-3-1;2-1(3,4)8(5,6)7/h1-5H;(H,5,6,7)
• InChIKey: YWVYZMVYXAVAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine; trifluoromethanesulfonic acid
• IUPAC Traditional name: pyridine; trifluoromethanesulfonic acid
• Synonyms: Pyridinium triflate; Pyridinium trifluoromethanesulfonate; 三氟甲磺酸吡啶盐; 吡啶三氟甲烷磺酸盐

Database IDs

• CAS Number: 52193-54-1
• MDL Number: MFCD00274656
• PubChem SID: 24868688; 162244362
• PubChem CID: 10966273

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 16.9819 cm^3
• Polarizability: 7.5827928 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-223 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H6F3NO3S

DETAILS

Sigma Aldrich - 452300

Packaging
5 g in glass bottle