3-nitro-6-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 803022
• Molecular Formular: C6H3F3N2O3
• Molecular Mass: 208.0948296
• Monoisotopic Mass: 208.00957663
• SMILES: n1c(c(ccc1C(F)(F)F)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O3/c7-6(8,9)4-2-1-3(11(13)14)5(12)10-4/h1-2H,(H,10,12)
• InChIKey: CHBZJFQSBBRGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-6-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-nitro-6-(trifluoromethyl)pyridin-2-ol
• Synonyms: 2-HYDROXY-3-NITRO-6-(TRIFLUOROMETHYL)PYRIDINE

CALCULATED PROPERTIES

• Acid pKa: 8.168729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2492354
• LogD (pH = 7.4): 2.1831958
• Log P: 2.2501485
• Molar Refractivity: 38.1177 cm^3
• Polarizability: 13.665786 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%