4-chloroisoquinoline

• ChemBase ID: 67969
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: c1ncc(c2ccccc12)Cl
• Canonical SMILES: Clc1cncc2c1cccc2
• InChI: InChI=1S/C9H6ClN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
• InChIKey: LBEQEEIDWHKVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroisoquinoline
• IUPAC Traditional name: 4-chloroisoquinoline
• Synonyms: 4-Chloroisoquinoline

Database IDs

• CAS Number: 1532-91-8
• MDL Number: MFCD00234490
• PubChem SID: 162033702
• PubChem CID: 640974

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3449566
• LogD (pH = 7.4): 2.3490424
• Log P: 2.3490949
• Molar Refractivity: 45.1561 cm^3
• Polarizability: 18.849392 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%