5-fluoroquinoline

• ChemBase ID: 97775
• Molecular Formular: C9H6FN
• Molecular Mass: 147.1490432
• Monoisotopic Mass: 147.04842742
• SMILES: n1c2c(ccc1)c(ccc2)F
• Canonical SMILES: Fc1cccc2c1cccn2
• InChI: InChI=1S/C9H6FN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H
• InChIKey: WMFXCDGQRHJFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoroquinoline
• IUPAC Traditional name: 5-fluoroquinoline
• Synonyms: 5-Fluoro-1-azanaphthalene; 5-Fluoroquinoline

Database IDs

• CAS Number: 394-69-4
• MDL Number: MFCD01685511
• PubChem SID: 162084327
• PubChem CID: 115243

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2575207
• LogD (pH = 7.4): 2.2733958
• Log P: 2.2736025
• Molar Refractivity: 40.1957 cm^3
• Polarizability: 16.603008 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon