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

• ChemBase ID: 6696
• Molecular Formular: C6H3F3N2O3
• Molecular Mass: 208.0948296
• Monoisotopic Mass: 208.00957663
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])O)C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1O)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2O3/c7-6(8,9)3-1-4(11(13)14)5(12)10-2-3/h1-2H,(H,10,12)
• InChIKey: JYXKHKBZLLIWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-nitro-5-(trifluoromethyl)pyridin-2-ol
• Synonyms: 2-Hydroxy-3-nitro-5-(trifluoromethyl)pyridine; 3-nitro-5-(trifluoromethyl)pyridin-2-ol; 3-Nitro-5-(trifluoromethyl)pyridin-2-ol; 3-Nitro-5-(trifluoromethyl)pyridin-2(1H)-one; 6-Hydroxy-5-nitro-alpha,alpha,alpha-trifluoro-3-picoline; 2-Hydroxy-3-nitro-5-(trifluoromethyl)pyridine 98%

Database IDs

• CAS Number: 33252-64-1
• MDL Number: MFCD00153193
• PubChem SID: 160970003
• PubChem CID: 2775093

CALCULATED PROPERTIES

• Acid pKa: 8.182282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8634131
• LogD (pH = 7.4): 1.7992476
• Log P: 1.8642982
• Molar Refractivity: 39.4939 cm^3
• Polarizability: 13.663121 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-186°C; 189-190°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%