8-bromo-5-chloroquinoline

• ChemBase ID: 90506
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: n1c2c(ccc1)c(ccc2Br)Cl
• Canonical SMILES: Clc1ccc(c2c1cccn2)Br
• InChI: InChI=1S/C9H5BrClN/c10-7-3-4-8(11)6-2-1-5-12-9(6)7/h1-5H
• InChIKey: ZYHHRBFTAKZOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5-chloroquinoline
• IUPAC Traditional name: 8-bromo-5-chloroquinoline
• Synonyms: 8-Bromo-5-chloro-1-azanaphthalene; 8-Bromo-5-chloroquinoline

Database IDs

• CAS Number: 1154741-20-4
• MDL Number: MFCD13193679
• PubChem SID: 162077303
• PubChem CID: 14548349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5033436
• LogD (pH = 7.4): 3.5036933
• Log P: 3.5036979
• Molar Refractivity: 52.4069 cm^3
• Polarizability: 21.552103 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Light Sensitive/Store under Argon