5-bromo-8-chloroisoquinoline

• ChemBase ID: 65149
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: c1cc(c2c(c1Cl)cncc2)Br
• Canonical SMILES: Clc1ccc(c2c1cncc2)Br
• InChI: InChI=1S/C9H5BrClN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
• InChIKey: RRKXGHIWLJDUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 956003-79-5
• MDL Number: MFCD07644623
• PubChem SID: 162030888
• PubChem CID: 46839903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1163847
• LogD (pH = 7.4): 3.117829
• Log P: 3.1178474
• Molar Refractivity: 52.7789 cm^3
• Polarizability: 21.544489 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%