4-methyl-6-(trifluoromethyl)pyridin-3-ol

• ChemBase ID: 52716
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1c(ncc(c1C)O)C(F)(F)F
• Canonical SMILES: Oc1cnc(cc1C)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c1-4-2-6(7(8,9)10)11-3-5(4)12/h2-3,12H,1H3
• InChIKey: PDNYSGOFXWBQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-(trifluoromethyl)pyridin-3-ol
• IUPAC Traditional name: 4-methyl-6-(trifluoromethyl)pyridin-3-ol
• Synonyms: 4-Methyl-6-trifluoromethyl-pyridin-3-ol

Database IDs

• MDL Number: MFCD11848190
• PubChem SID: 162057479
• PubChem CID: 49757948

CALCULATED PROPERTIES

• Acid pKa: 8.918636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2285693
• LogD (pH = 7.4): 2.216395
• Log P: 2.2291284
• Molar Refractivity: 36.5249 cm^3
• Polarizability: 13.153177 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%