5-bromo-8-fluoroquinoline

• ChemBase ID: 291435
• Molecular Formular: C9H5BrFN
• Molecular Mass: 226.0451032
• Monoisotopic Mass: 224.95893939
• SMILES: Fc1c2ncccc2c(Br)cc1
• Canonical SMILES: Brc1ccc(c2c1cccn2)F
• InChI: InChI=1S/C9H5BrFN/c10-7-3-4-8(11)9-6(7)2-1-5-12-9/h1-5H
• InChIKey: KXPOUFUCFZQOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-8-fluoroquinoline
• IUPAC Traditional name: 5-bromo-8-fluoroquinoline
• Synonyms: 5-Bromo-8-fluoroquinoline

Database IDs

• CAS Number: 1133115-78-2
• MDL Number: MFCD11855895
• PubChem SID: 180676966
• PubChem CID: 46739263

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0423346
• LogD (pH = 7.4): 3.0423548
• Log P: 3.042355
• Molar Refractivity: 47.8185 cm^3
• Polarizability: 19.37651 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%