1,4-dichloroisoquinoline

• ChemBase ID: 68586
• Molecular Formular: C9H5Cl2N
• Molecular Mass: 198.0487
• Monoisotopic Mass: 196.97990453
• SMILES: c1(ncc(c2ccccc12)Cl)Cl
• Canonical SMILES: Clc1ncc(c2c1cccc2)Cl
• InChI: InChI=1S/C9H5Cl2N/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
• InChIKey: HAOKHVBZPIURMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloroisoquinoline
• IUPAC Traditional name: 1,4-dichloroisoquinoline
• Synonyms: 1,4-Dichloroisoquinoline

Database IDs

• CAS Number: 15298-58-5
• MDL Number: MFCD05664199
• PubChem SID: 162034316
• PubChem CID: 640955

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.173316
• LogD (pH = 7.4): 3.1733167
• Log P: 3.1733167
• Molar Refractivity: 51.0222 cm^3
• Polarizability: 20.750853 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+%