4-bromo-1-chloroisoquinoline

• ChemBase ID: 64607
• Molecular Formular: C9H5BrClN
• Molecular Mass: 242.4997
• Monoisotopic Mass: 240.92938885
• SMILES: n1c(c2c(c(c1)Br)cccc2)Cl
• Canonical SMILES: Clc1ncc(c2c1cccc2)Br
• InChI: InChI=1S/C9H5BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
• InChIKey: HRWILRGBDZGABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-chloroisoquinoline
• IUPAC Traditional name: 4-bromo-1-chloroisoquinoline
• Synonyms: 4-Bromo-1-chloroisoquinoline

Database IDs

• CAS Number: 66728-98-1
• MDL Number: MFCD00234469
• PubChem SID: 162030346
• PubChem CID: 459766

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3380237
• LogD (pH = 7.4): 3.3380246
• Log P: 3.3380246
• Molar Refractivity: 53.8402 cm^3
• Polarizability: 21.60438 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.508

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%