8-bromo-5-chloroisoquinoline

• ChemBase ID: 292790
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: Clc1ccc(Br)c2c1ccnc2
• Canonical SMILES: Clc1ccc(c2c1ccnc2)Br
• InChI: InChI=1S/C9H5BrClN/c10-8-1-2-9(11)6-3-4-12-5-7(6)8/h1-5H
• InChIKey: KIXRVDCXURGJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5-chloroisoquinoline
• IUPAC Traditional name: 8-bromo-5-chloroisoquinoline
• Synonyms: 8-Bromo-5-chloroisoquinoline

Database IDs

• CAS Number: 927801-25-0
• PubChem SID: 180678321
• PubChem CID: 17750605

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1168342
• LogD (pH = 7.4): 3.1178346
• Log P: 3.1178474
• Molar Refractivity: 52.7789 cm^3
• Polarizability: 21.541546 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%