2,4,6-trimethylpyridine hydrofluoride

• ChemBase ID: 97463
• Molecular Formular: C8H12FN
• Molecular Mass: 141.1859832
• Monoisotopic Mass: 141.09537761
• SMILES: n1c(cc(cc1C)C)C.F
• Canonical SMILES: Cc1cc(C)nc(c1)C.F
• InChI: InChI=1S/C8H11N.FH/c1-6-4-7(2)9-8(3)5-6;/h4-5H,1-3H3;1H
• InChIKey: IDKGEEJHKVNSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylpyridine hydrofluoride
• IUPAC Traditional name: 2,4,6-collidine hydrofluoride
• Synonyms: 2,4,6-Collidine hydrogen fluoride; 2,4,6-Trimethylpyridine hydrofluoride

Database IDs

• CAS Number: 45725-47-1
• MDL Number: MFCD00066483
• PubChem SID: 162084070
• PubChem CID: 44717508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.0325026
• LogD (pH = 7.4): 1.2789286
• Log P: 1.5317351
• Molar Refractivity: 38.1253 cm^3
• Polarizability: 14.741129 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive

DETAILS

Apollo Scientific Ltd - PC4589

Fluorinating agent, eg. conversion of glucosyl bromides to fluorides, Bioorg. Khim., 1981,7, 406. This fluorinating reagent is a free flowing powder