3,6-dibromo-8-fluoroquinoline

• ChemBase ID: 276401
• Molecular Formular: C9H4Br2FN
• Molecular Mass: 304.9411632
• Monoisotopic Mass: 302.86945135
• SMILES: n1c2c(cc(cc2F)Br)cc(c1)Br
• Canonical SMILES: Brc1cnc2c(c1)cc(cc2F)Br
• InChI: InChI=1S/C9H4Br2FN/c10-6-1-5-2-7(11)4-13-9(5)8(12)3-6/h1-4H
• InChIKey: IUVCBIMGTGFGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromo-8-fluoroquinoline
• IUPAC Traditional name: 3,6-dibromo-8-fluoroquinoline
• Synonyms: 3,6-dibromo-8-fluoroquinoline

Database IDs

• MDL Number: MFCD18651645
• PubChem SID: 164332311
• PubChem CID: 54594172

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8111074
• LogD (pH = 7.4): 3.8111076
• Log P: 3.8111076
• Molar Refractivity: 55.4413 cm^3
• Polarizability: 22.41022 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 4.012

Product Information

• Purity: 95%