6-bromo-4,8-dichloroquinoline-3-carbonitrile

• ChemBase ID: 796113
• Molecular Formular: C10H3BrCl2N2
• Molecular Mass: 301.95422
• Monoisotopic Mass: 299.88566547
• SMILES: c1c(c2c(cc1Br)c(c(cn2)C#N)Cl)Cl
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(cc2Cl)Br
• InChI: InChI=1S/C10H3BrCl2N2/c11-6-1-7-9(13)5(3-14)4-15-10(7)8(12)2-6/h1-2,4H
• InChIKey: FEUYJGKSUKENAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4,8-dichloroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-bromo-4,8-dichloroquinoline-3-carbonitrile
• Synonyms: 6-BroMo-4,8-dichloroquinoline-3-carbonitrile; 6-Bromo-4,8-dichloro-quinoline-3-carbonitrile

Database IDs

• CAS Number: 886362-77-2

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.9638386
• LogD (pH = 7.4): 3.9638386
• Log P: 3.9638386
• Molar Refractivity: 62.9333 cm^3
• Polarizability: 25.40613 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 97%; 98%