5,8-dichloroisoquinoline

• ChemBase ID: 294217
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: Clc1ccc(Cl)c2c1ccnc2
• Canonical SMILES: Clc1ccc(c2c1cncc2)Cl
• InChI: InChI=1S/C9H5Cl2N/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-5H
• InChIKey: MIYJUWWLNPMRCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dichloroisoquinoline
• IUPAC Traditional name: 5,8-dichloroisoquinoline
• Synonyms: 5,8-Dichloroisoquinoline

Database IDs

• CAS Number: 73075-59-9
• PubChem SID: 180679748
• PubChem CID: 12595057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9521165
• LogD (pH = 7.4): 2.9531267
• Log P: 2.9531395
• Molar Refractivity: 49.9609 cm^3
• Polarizability: 20.678093 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%