6-bromo-1-chloroisoquinoline

• ChemBase ID: 65078
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: c1c(cc2c(c1)c(ncc2)Cl)Br
• Canonical SMILES: Brc1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C9H5BrClN/c10-7-1-2-8-6(5-7)3-4-12-9(8)11/h1-5H
• InChIKey: VOAHGGQULSSGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-chloroisoquinoline
• IUPAC Traditional name: 6-bromo-1-chloroisoquinoline
• Synonyms: 6-Bromo-1-chloroisoquinoline

Database IDs

• CAS Number: 205055-63-6
• MDL Number: MFCD06738661
• PubChem SID: 162030817
• PubChem CID: 22250244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3380008
• LogD (pH = 7.4): 3.3380244
• Log P: 3.3380246
• Molar Refractivity: 53.8402 cm^3
• Polarizability: 21.596077 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: 97%; 98%