6-(trifluoromethyl)pyridine-2,4-diol

• ChemBase ID: 815410
• Molecular Formular: C6H4F3NO2
• Molecular Mass: 179.0966696
• Monoisotopic Mass: 179.01941303
• SMILES: n1c(cc(cc1C(F)(F)F)O)O
• Canonical SMILES: Oc1cc(O)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO2/c7-6(8,9)4-1-3(11)2-5(12)10-4/h1-2H,(H2,10,11,12)
• InChIKey: HMNGHOZGHIWTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-2,4-diol
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-2,4-diol
• Synonyms: 6-(trifluoromethyl)pyridine-2,4-diol

Database IDs

• CAS Number: 947144-32-3

CALCULATED PROPERTIES

• Acid pKa: 9.6516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.006569
• LogD (pH = 7.4): 2.004219
• Log P: 2.0065992
• Molar Refractivity: 33.7781 cm^3
• Polarizability: 12.196566 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%