7,8-dichloroisoquinoline

• ChemBase ID: 89698
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: n1cc2c(c(ccc2cc1)Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1Cl)cncc2
• InChI: InChI=1S/C9H5Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-5H
• InChIKey: MYYHZQIWSAUHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dichloroisoquinoline
• IUPAC Traditional name: 7,8-dichloroisoquinoline
• Synonyms: 7,8-Dichloroisoquinoline 98%; 7,8-Dichloroisoquinoline

Database IDs

• CAS Number: 61563-36-8
• MDL Number: MFCD09258638
• PubChem SID: 162076561
• PubChem CID: 12595062

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.945405
• LogD (pH = 7.4): 2.953041
• Log P: 2.9531395
• Molar Refractivity: 49.9609 cm^3
• Polarizability: 20.701973 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%