4-bromo-7-chloroquinoline

• ChemBase ID: 67761
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: n1ccc(c2ccc(cc12)Cl)Br
• Canonical SMILES: Clc1ccc2c(c1)nccc2Br
• InChI: InChI=1S/C9H5BrClN/c10-8-3-4-12-9-5-6(11)1-2-7(8)9/h1-5H
• InChIKey: IVPHNMMNLBTDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-chloroquinoline
• IUPAC Traditional name: 4-bromo-7-chloroquinoline
• Synonyms: 4-Bromo-7-chloroquinoline

Database IDs

• CAS Number: 98519-65-4
• MDL Number: MFCD07700232
• PubChem SID: 162033496
• PubChem CID: 10977638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.503237
• LogD (pH = 7.4): 3.503692
• Log P: 3.5036979
• Molar Refractivity: 52.4069 cm^3
• Polarizability: 21.541327 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%