6-fluoro-5-methylpyridin-3-ol

• ChemBase ID: 98189
• Molecular Formular: C6H6FNO
• Molecular Mass: 127.1163432
• Monoisotopic Mass: 127.04334204
• SMILES: n1cc(cc(c1F)C)O
• Canonical SMILES: Oc1cnc(c(c1)C)F
• InChI: InChI=1S/C6H6FNO/c1-4-2-5(9)3-8-6(4)7/h2-3,9H,1H3
• InChIKey: ATRGNDHQLNNCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-5-methylpyridin-3-ol
• IUPAC Traditional name: 6-fluoro-5-methylpyridin-3-ol
• Synonyms: 6-Fluoro-5-methylpyridin-3-ol; 6-Fluoro-5-methylpyridin-3-ol; 2-Fluoro-5-hydroxy-3-picoline; 2-Fluoro-5-hydroxy-3-methylpyridine

Database IDs

• CAS Number: 186593-50-0
• MDL Number: MFCD09839279
• PubChem SID: 162084644
• PubChem CID: 22989716

CALCULATED PROPERTIES

• Acid pKa: 8.64964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5017594
• LogD (pH = 7.4): 1.4787138
• Log P: 1.5020621
• Molar Refractivity: 32.1543 cm^3
• Polarizability: 11.536756 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%