6-bromo-3-chloroisoquinoline

• ChemBase ID: 65071
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: c1c(cc2c(c1)cnc(c2)Cl)Br
• Canonical SMILES: Brc1ccc2c(c1)cc(nc2)Cl
• InChI: InChI=1S/C9H5BrClN/c10-8-2-1-6-5-12-9(11)4-7(6)3-8/h1-5H
• InChIKey: HYCCUWZOOADPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloroisoquinoline
• IUPAC Traditional name: 6-bromo-3-chloroisoquinoline
• Synonyms: 6-Bromo-3-chloroisoquinoline

Database IDs

• CAS Number: 552331-06-3
• MDL Number: MFCD08703290
• PubChem SID: 162030810
• PubChem CID: 22607530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3380127
• LogD (pH = 7.4): 3.3380244
• Log P: 3.3380246
• Molar Refractivity: 53.8402 cm^3
• Polarizability: 21.58937 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/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%