6-bromo-7-fluoroquinoline

• ChemBase ID: 286745
• Molecular Formular: C9H5BrFN
• Molecular Mass: 226.0451032
• Monoisotopic Mass: 224.95893939
• SMILES: Fc1c(Br)cc2cccnc2c1
• Canonical SMILES: Brc1cc2cccnc2cc1F
• InChI: InChI=1S/C9H5BrFN/c10-7-4-6-2-1-3-12-9(6)5-8(7)11/h1-5H
• InChIKey: IFIKQQLFQMNCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-fluoroquinoline
• IUPAC Traditional name: 6-bromo-7-fluoroquinoline
• Synonyms: 6-Bromo-7-fluoroquinoline

Database IDs

• CAS Number: 127827-52-5
• MDL Number: MFCD13181511
• PubChem SID: 180672276
• PubChem CID: 14548343

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0407584
• LogD (pH = 7.4): 3.0423348
• Log P: 3.042355
• Molar Refractivity: 47.8185 cm^3
• Polarizability: 19.374031 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%