4-(trifluoromethyl)pyridin-3-ol

• ChemBase ID: 98018
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: n1cc(c(cc1)C(F)(F)F)O
• Canonical SMILES: Oc1cnccc1C(F)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-10-3-5(4)11/h1-3,11H
• InChIKey: WKCPGVBFXQBORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridin-3-ol
• IUPAC Traditional name: 4-(trifluoromethyl)pyridin-3-ol
• Synonyms: 4-(Trifluoromethyl)pyridin-3-ol; 3-Hydroxy-alpha,alpha,alpha-trifluoro-4-picoline; 3-Hydroxy-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 936841-71-3
• PubChem SID: 162084491
• PubChem CID: 25210497

CALCULATED PROPERTIES

• Acid pKa: 7.5236917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2235559
• LogD (pH = 7.4): 1.0896604
• Log P: 1.3298565
• Molar Refractivity: 31.8557 cm^3
• Polarizability: 11.451352 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon