tetrafluoropyridin-4-ol

• ChemBase ID: 100798
• Molecular Formular: C5HF4NO
• Molecular Mass: 167.0611528
• Monoisotopic Mass: 166.99942654
• SMILES: n1c(c(c(c(c1F)F)O)F)F
• Canonical SMILES: Fc1nc(F)c(c(c1F)O)F
• InChI: InChI=1S/C5HF4NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)
• InChIKey: OYRHEJZOLQEJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoropyridin-4-ol
• IUPAC Traditional name: tetrafluoropyridin-4-ol
• Synonyms: 2,3,5,6-Tetrafluoropyridin-4-ol

Database IDs

• CAS Number: 2693-66-5
• MDL Number: MFCD00981885
• PubChem SID: 162086648
• PubChem CID: 12127311

CALCULATED PROPERTIES

• Acid pKa: 7.2136664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8026353
• LogD (pH = 7.4): 1.4278738
• Log P: 1.8106772
• Molar Refractivity: 28.777 cm^3
• Polarizability: 9.64587 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C

Safety Information

• Storage Warning: Irritant