6-bromo-8-fluoroquinoline

• ChemBase ID: 61429
• Molecular Formular: C9H5BrFN
• Molecular Mass: 226.0451032
• Monoisotopic Mass: 224.95893939
• SMILES: n1cccc2cc(cc(c12)F)Br
• Canonical SMILES: Brc1cc2cccnc2c(c1)F
• InChI: InChI=1S/C9H5BrFN/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H
• InChIKey: DDCOYWOYIUEOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-8-fluoroquinoline
• IUPAC Traditional name: 6-bromo-8-fluoroquinoline
• Synonyms: 6-Bromo-8-fluoroquinoline; 6-Bromo-8-fluoro-1-azanaphthalene; 6-Bromo-8-fluoroquinoline 95%

Database IDs

• CAS Number: 220513-46-2
• MDL Number: MFCD11053791
• PubChem SID: 162027170
• PubChem CID: 46738885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0423415
• LogD (pH = 7.4): 3.0423548
• Log P: 3.042355
• Molar Refractivity: 47.8185 cm^3
• Polarizability: 19.373072 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%