3,5-dichloro-2,6-difluoropyridin-4-ol

• ChemBase ID: 248994
• Molecular Formular: C5HCl2F2NO
• Molecular Mass: 199.9703464
• Monoisotopic Mass: 198.94032546
• SMILES: n1c(c(c(c(c1F)Cl)O)Cl)F
• Canonical SMILES: Fc1nc(F)c(c(c1Cl)O)Cl
• InChI: InChI=1S/C5HCl2F2NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)
• InChIKey: MJAWMRVEIWPJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2,6-difluoropyridin-4-ol
• IUPAC Traditional name: 3,5-dichloro-2,6-difluoropyridin-4-ol
• Synonyms: 3,5-dichloro-2,6-difluoropyridin-4-ol

Database IDs

• MDL Number: MFCD00236690
• PubChem SID: 164304904
• PubChem CID: 75902

CALCULATED PROPERTIES

• Acid pKa: 5.613742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.494562
• LogD (pH = 7.4): 1.367646
• Log P: 2.7333627
• Molar Refractivity: 37.9538 cm^3
• Polarizability: 13.798788 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%