6-(trifluoromethyl)pyridine-3,4-diol

• ChemBase ID: 814129
• Molecular Formular: C6H4F3NO2
• Molecular Mass: 179.0966696
• Monoisotopic Mass: 179.01941303
• SMILES: n1cc(c(cc1C(F)(F)F)O)O
• Canonical SMILES: Oc1cnc(cc1O)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO2/c7-6(8,9)5-1-3(11)4(12)2-10-5/h1-2,12H,(H,10,11)
• InChIKey: ZJSOAWGURLDWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3,4-diol
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3,4-diol
• Synonyms: 6-(trifluoromethyl)pyridine-3,4-diol

Database IDs

• CAS Number: 1196152-30-3

CALCULATED PROPERTIES

• Acid pKa: 8.657635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4118317
• LogD (pH = 7.4): 1.3892852
• Log P: 1.4121416
• Molar Refractivity: 33.4646 cm^3
• Polarizability: 12.195501 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%