3-chloro-N-hydroxy-5-(trifluoromethyl)pyridine-2-carboxamide

• ChemBase ID: 42957
• Molecular Formular: C7H4ClF3N2O2
• Molecular Mass: 240.5670696
• Monoisotopic Mass: 239.99133972
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)C(=O)NO
• Canonical SMILES: ONC(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)2-12-5(4)6(14)13-15/h1-2,15H,(H,13,14)
• InChIKey: IOYMFPOBWHMORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-hydroxy-5-(trifluoromethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-hydroxy-5-(trifluoromethyl)pyridine-2-carboxamide
• Synonyms: 3-Chloro-N-hydroxy-5-(trifluoromethyl)-2-pyridinecarboxamide; 3-Chloro-2-(hydroxycarbamoyl)-5-(trifluoromethyl)pyridine; 3-Chloro-N-hydroxy-5-(trifluoromethyl)pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD00205877
• PubChem SID: 162047720
• PubChem CID: 607176

CALCULATED PROPERTIES

• Acid pKa: 8.75386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4705364
• LogD (pH = 7.4): 1.4521937
• Log P: 1.4707755
• Molar Refractivity: 45.1506 cm^3
• Polarizability: 16.50647 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 162 °C; 161-162°C

Safety Information

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

Product Information

• Purity: >95%