4-hydroxy-6-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 814033
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(c(cnc(c1)C(F)(F)F)C=O)O
• Canonical SMILES: O=Cc1cnc(cc1O)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)6-1-5(13)4(3-12)2-11-6/h1-3H,(H,11,13)
• InChIKey: ZHHAIRYRDHGPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 4-hydroxy-6-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 4-hydroxy-6-(trifluoromethyl)nicotinaldehyde

Database IDs

• CAS Number: 1196146-48-1

CALCULATED PROPERTIES

• Acid pKa: 8.554254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.077834
• LogD (pH = 7.4): 2.0494773
• Log P: 2.0782092
• Molar Refractivity: 38.0677 cm^3
• Polarizability: 13.4350395 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%