5-bromo-1-chloroisoquinoline

• ChemBase ID: 70158
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: c1(nccc2c(cccc12)Br)Cl
• Canonical SMILES: Brc1cccc2c1ccnc2Cl
• InChI: InChI=1S/C9H5BrClN/c10-8-3-1-2-7-6(8)4-5-12-9(7)11/h1-5H
• InChIKey: XUWFLTLTPVIRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-chloroisoquinoline
• IUPAC Traditional name: 5-bromo-1-chloroisoquinoline
• Synonyms: 5-Bromo-1-chloroisoquinoline

Database IDs

• CAS Number: 34551-41-2
• MDL Number: MFCD08703278
• PubChem SID: 162035882
• PubChem CID: 21192497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.338023
• LogD (pH = 7.4): 3.3380246
• Log P: 3.3380246
• Molar Refractivity: 53.8402 cm^3
• Polarizability: 21.60004 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.501

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%