8-fluoroisoquinoline

• ChemBase ID: 96838
• Molecular Formular: C9H6FN
• Molecular Mass: 147.1490432
• Monoisotopic Mass: 147.04842742
• SMILES: n1cc2c(cccc2cc1)F
• Canonical SMILES: Fc1cccc2c1cncc2
• InChI: InChI=1S/C9H6FN/c10-9-3-1-2-7-4-5-11-6-8(7)9/h1-6H
• InChIKey: AAQUCBIWXJSBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoroisoquinoline
• IUPAC Traditional name: 8-fluoroisoquinoline
• Synonyms: 8-Fluoroisoquinoline

Database IDs

• CAS Number: 1075-00-9
• MDL Number: MFCD09878369
• PubChem SID: 162083483
• PubChem CID: 26985665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7984854
• LogD (pH = 7.4): 1.8864731
• Log P: 1.887752
• Molar Refractivity: 40.5677 cm^3
• Polarizability: 16.597101 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-28°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold