8-bromo-4-chloroquinoline

• ChemBase ID: 268352
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: c12c(nccc1Cl)c(Br)ccc2
• Canonical SMILES: Clc1ccnc2c1cccc2Br
• InChI: InChI=1S/C9H5BrClN/c10-7-3-1-2-6-8(11)4-5-12-9(6)7/h1-5H
• InChIKey: DAHYJSFUKJLEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65340-71-8
• MDL Number: MFCD01861852
• PubChem SID: 164324262
• PubChem CID: 12403691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5035176
• LogD (pH = 7.4): 3.5036955
• Log P: 3.5036979
• Molar Refractivity: 52.4069 cm^3
• Polarizability: 21.55451 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 3.711

Product Information

• Purity: 95%; 98%