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

• ChemBase ID: 6728
• Molecular Formular: C6H3F3N2O3
• Molecular Mass: 208.0948296
• Monoisotopic Mass: 208.00957663
• SMILES: c1(cnc(c(c1)C(F)(F)F)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C(F)(F)F)O
• InChI: InChI=1S/C6H3F3N2O3/c7-6(8,9)4-1-3(11(13)14)2-10-5(4)12/h1-2H,(H,10,12)
• InChIKey: BHUILUYFGJBXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99368-66-8
• MDL Number: MFCD00276983
• PubChem SID: 160970035
• PubChem CID: 2775095

CALCULATED PROPERTIES

• Acid pKa: 7.816406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8622428
• LogD (pH = 7.4): 1.7261717
• Log P: 1.8642982
• Molar Refractivity: 38.4897 cm^3
• Polarizability: 13.661076 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%