5-fluoroquinolin-8-ol

• ChemBase ID: 97024
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: n1cccc2c1c(ccc2F)O
• Canonical SMILES: Fc1ccc(c2c1cccn2)O
• InChI: InChI=1S/C9H6FNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
• InChIKey: YHXLEKUJMPEQAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoroquinolin-8-ol
• IUPAC Traditional name: 8QUINOLINOL5fluoro
• Synonyms: 5-Fluoro-8-hydroxyquinoline 99%

Database IDs

• CAS Number: 387-97-3
• MDL Number: MFCD00059754
• PubChem SID: 162083652
• PubChem CID: 217907

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.456485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9654146
• LogD (pH = 7.4): 1.933422
• Log P: 1.9700371
• Molar Refractivity: 42.1766 cm^3
• Polarizability: 17.200205 Å^3
• Polar Surface Area: 33.12 Å^2

PROPERTIES

Physical Property

• Melting Point: 110°C

Safety Information

• Storage Warning: Irritant