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

• ChemBase ID: 287758
• Molecular Formular: C6H3F3N2O4
• Molecular Mass: 224.0942296
• Monoisotopic Mass: 224.00449125
• SMILES: Oc1nc(C(F)(F)F)cc(O)c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)cc(nc1O)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O4/c7-6(8,9)3-1-2(12)4(11(14)15)5(13)10-3/h1H,(H2,10,12,13)
• InChIKey: RNRDDIRUBACPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-6-(trifluoromethyl)pyridine-2,4-diol
• IUPAC Traditional name: 3-nitro-6-(trifluoromethyl)pyridine-2,4-diol
• Synonyms: 3-Nitro-6-(trifluoromethyl)pyridine-2,4-diol

Database IDs

• CAS Number: 947144-26-5
• MDL Number: MFCD14706616
• PubChem SID: 180673289
• PubChem CID: 54726807

CALCULATED PROPERTIES

• Acid pKa: 6.9195046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9308376
• LogD (pH = 7.4): 1.3716621
• Log P: 1.9465833
• Molar Refractivity: 40.0986 cm^3
• Polarizability: 14.417323 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%