3-chloroisoquinoline

• ChemBase ID: 67008
• Molecular Formular: C9H6ClN
• Molecular Mass: 163.60364
• Monoisotopic Mass: 163.01887688
• SMILES: c1nc(cc2ccccc12)Cl
• Canonical SMILES: Clc1ncc2c(c1)cccc2
• InChI: InChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
• InChIKey: CPCMFADZMOYDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroisoquinoline
• IUPAC Traditional name: 3-chloroisoquinoline
• Synonyms: 3-Chloroisoquinoline 98%; 3-Chloroisoquinoline

Database IDs

• CAS Number: 19493-45-9
• MDL Number: MFCD05982009
• PubChem SID: 162032744
• PubChem CID: 640968

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5692487
• LogD (pH = 7.4): 2.5692718
• Log P: 2.569272
• Molar Refractivity: 46.2174 cm^3
• Polarizability: 18.890327 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%