1-chloro-7-fluoroisoquinoline

• ChemBase ID: 243379
• Molecular Formular: C9H5ClFN
• Molecular Mass: 181.5941032
• Monoisotopic Mass: 181.00945507
• SMILES: c12c(nccc2ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)ncc2
• InChI: InChI=1S/C9H5ClFN/c10-9-8-5-7(11)2-1-6(8)3-4-12-9/h1-5H
• InChIKey: WZJWWTFRSPUCDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-7-fluoroisoquinoline
• IUPAC Traditional name: 1-chloro-7-fluoroisoquinoline
• Synonyms: 1-chloro-7-fluoroisoquinoline

Database IDs

• MDL Number: MFCD16883053
• PubChem SID: 164299289
• PubChem CID: 22250160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7119675
• LogD (pH = 7.4): 2.711974
• Log P: 2.711974
• Molar Refractivity: 46.4338 cm^3
• Polarizability: 18.517382 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%