6-chloroisoquinoline

• ChemBase ID: 287298
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: Clc1cc2c(cncc2)cc1
• Canonical SMILES: Clc1ccc2c(c1)ccnc2
• InChI: InChI=1S/C9H6ClN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
• InChIKey: NCJNOOHAQSFEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroisoquinoline
• IUPAC Traditional name: 6-chloroisoquinoline
• Synonyms: 6-Chloroisoquinoline

Database IDs

• CAS Number: 62882-02-4
• PubChem SID: 180672829
• PubChem CID: 12371746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2648332
• LogD (pH = 7.4): 2.3478966
• Log P: 2.3490949
• Molar Refractivity: 45.1561 cm^3
• Polarizability: 18.825058 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%