1-chloro-6-fluoroisoquinoline

• ChemBase ID: 804468
• Molecular Formular: C9H5ClFN
• Molecular Mass: 181.5941032
• Monoisotopic Mass: 181.00945507
• SMILES: c1cc2c(cc1F)ccnc2Cl
• Canonical SMILES: Fc1ccc2c(c1)ccnc2Cl
• InChI: InChI=1S/C9H5ClFN/c10-9-8-2-1-7(11)5-6(8)3-4-12-9/h1-5H
• InChIKey: QZBWBBHQRLUOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6-fluoroisoquinoline
• IUPAC Traditional name: 1-chloro-6-fluoroisoquinoline
• Synonyms: 1-CHLORO-6-FLUOROISOQUINOLINE

Database IDs

• CAS Number: 214045-86-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7119243
• LogD (pH = 7.4): 2.7119732
• Log P: 2.711974
• Molar Refractivity: 46.4338 cm^3
• Polarizability: 18.5178 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%