1H-imidazole; trifluoromethanesulfonic acid

• ChemBase ID: 150378
• Molecular Formular: C4H5F3N2O3S
• Molecular Mass: 218.1543096
• Monoisotopic Mass: 217.99729769
• SMILES: c1cnc[nH]1.C(F)(F)(F)S(=O)(=O)O
• Canonical SMILES: c1ncc[nH]1.OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C3H4N2.CHF3O3S/c1-2-5-3-4-1;2-1(3,4)8(5,6)7/h1-3H,(H,4,5);(H,5,6,7)
• InChIKey: JNJFONBBNLVENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole; trifluoromethanesulfonic acid
• IUPAC Traditional name: Him; trifluoromethanesulfonic acid
• Synonyms: Imidazolium triflate; Imidazole trifluoromethanesulfonate salt; 咪唑三氟甲磺酸酯; 咪唑 三氟甲磺酸盐

Database IDs

• CAS Number: 29727-06-8
• MDL Number: MFCD00035430
• PubChem SID: 162244539; 24873850
• PubChem CID: 9837333

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: 189-193 °C(lit.)

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: 97%
• Empirical Formula (Hill Notation): C3H4N2 · CHF3O3S

DETAILS

Sigma Aldrich - 515876

Packaging
25 g in glass bottle