4-bromo-8-fluoroquinoline

• ChemBase ID: 807601
• Molecular Formular: C9H5BrFN
• Molecular Mass: 226.0451032
• Monoisotopic Mass: 224.95893939
• SMILES: c1c(c2c(cc1)c(ccn2)Br)F
• Canonical SMILES: Brc1ccnc2c1cccc2F
• InChI: InChI=1S/C9H5BrFN/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-5H
• InChIKey: XWZPEOLKMRCJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-8-fluoroquinoline
• IUPAC Traditional name: 4-bromo-8-fluoroquinoline
• Synonyms: 4-BROMO-8-FLUOROQUINOLINE

Database IDs

• CAS Number: 927800-38-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.042346
• LogD (pH = 7.4): 3.0423548
• Log P: 3.042355
• Molar Refractivity: 47.8185 cm^3
• Polarizability: 19.376667 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%