4-bromo-8-chloroquinoline

• ChemBase ID: 807602
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: c1c(c2c(cc1)c(ccn2)Br)Cl
• Canonical SMILES: Brc1ccnc2c1cccc2Cl
• InChI: InChI=1S/C9H5BrClN/c10-7-4-5-12-9-6(7)2-1-3-8(9)11/h1-5H
• InChIKey: IDHOUYADRURUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-8-chloroquinoline
• IUPAC Traditional name: 4-bromo-8-chloroquinoline
• Synonyms: 4-BROMO-8-CHLOROQUINOLINE

Database IDs

• CAS Number: 927800-40-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5036058
• LogD (pH = 7.4): 3.5036967
• Log P: 3.5036979
• Molar Refractivity: 52.4069 cm^3
• Polarizability: 21.561975 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%