1-bromo-6-fluoroisoquinoline

• ChemBase ID: 814377
• Molecular Formular: C9H5BrFN
• Molecular Mass: 226.0451032
• Monoisotopic Mass: 224.95893939
• SMILES: c1cc2c(cc1F)ccnc2Br
• Canonical SMILES: Fc1ccc2c(c1)ccnc2Br
• InChI: InChI=1S/C9H5BrFN/c10-9-8-2-1-7(11)5-6(8)3-4-12-9/h1-5H
• InChIKey: WJLWKPCARWIZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-6-fluoroisoquinoline
• IUPAC Traditional name: 1-bromo-6-fluoroisoquinoline
• Synonyms: 1-bromo-6-fluoroisoquinoline

Database IDs

• CAS Number: 1196151-59-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.861939
• LogD (pH = 7.4): 2.8620255
• Log P: 2.8620267
• Molar Refractivity: 49.0327 cm^3
• Polarizability: 19.419489 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%