5-nitro-2-(trifluoromethyl)pyridin-4-ol

• ChemBase ID: 815754
• Molecular Formular: C6H3F3N2O3
• Molecular Mass: 208.0948296
• Monoisotopic Mass: 208.00957663
• SMILES: n1c(cc(c(c1)[N+](=O)[O-])O)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1O)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O3/c7-6(8,9)5-1-4(12)3(2-10-5)11(13)14/h1-2H,(H,10,12)
• InChIKey: VVKVNBMMOVZQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(trifluoromethyl)pyridin-4-ol
• IUPAC Traditional name: 5-nitro-2-(trifluoromethyl)pyridin-4-ol
• Synonyms: 5-nitro-2-(trifluoromethyl)pyridin-4-ol

Database IDs

• CAS Number: 438554-44-0

CALCULATED PROPERTIES

• Acid pKa: 6.732016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6316903
• LogD (pH = 7.4): 0.9580885
• Log P: 1.655691
• Molar Refractivity: 37.8042 cm^3
• Polarizability: 13.660926 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%