3,5,6-trifluoropyridin-2-ol

• ChemBase ID: 39570
• Molecular Formular: C5H2F3NO
• Molecular Mass: 149.0706896
• Monoisotopic Mass: 149.00884835
• SMILES: c1(c(cc(c(n1)F)F)F)O
• Canonical SMILES: Fc1cc(F)c(nc1O)F
• InChI: InChI=1S/C5H2F3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)
• InChIKey: PWBGZZXJAMGVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6-trifluoropyridin-2-ol
• IUPAC Traditional name: 3,5,6-trifluoropyridin-2-ol
• Synonyms: 2-Hydroxy-3,5,6-trifluoropyridine

Database IDs

• CAS Number: 75777-49-0
• MDL Number: MFCD04114299
• PubChem SID: 161002877
• PubChem CID: 23340297

CALCULATED PROPERTIES

• Acid pKa: 9.419245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8684505
• LogD (pH = 7.4): 1.8644298
• Log P: 1.868502
• Molar Refractivity: 27.8594 cm^3
• Polarizability: 9.633764 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%