7,8-difluoroisoquinoline

• ChemBase ID: 799095
• Molecular Formular: C9H5F2N
• Molecular Mass: 165.1395064
• Monoisotopic Mass: 165.03900561
• SMILES: c1(c(c2c(cc1)ccnc2)F)F
• Canonical SMILES: Fc1ccc2c(c1F)cncc2
• InChI: InChI=1S/C9H5F2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-5H
• InChIKey: RKFHCLHWWUXRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-difluoroisoquinoline
• IUPAC Traditional name: 7,8-difluoroisoquinoline
• Synonyms: 7,8-difluoroisoquinoline

Database IDs

• CAS Number: 475994-57-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.009698
• LogD (pH = 7.4): 2.030185
• Log P: 2.030454
• Molar Refractivity: 40.7841 cm^3
• Polarizability: 16.249512 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%