1,3-dichloro-7-fluoroisoquinoline

• ChemBase ID: 99632
• Molecular Formular: C9H4Cl2FN
• Molecular Mass: 216.0391632
• Monoisotopic Mass: 214.97048271
• SMILES: n1c(c2cc(ccc2cc1Cl)F)Cl
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)nc(c2)Cl
• InChI: InChI=1S/C9H4Cl2FN/c10-8-3-5-1-2-6(12)4-7(5)9(11)13-8/h1-4H
• InChIKey: RPCBWABYLPCEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-7-fluoroisoquinoline
• IUPAC Traditional name: 1,3-dichloro-7-fluoroisoquinoline
• Synonyms: 1,3-Dichloro-7-fluoroisoquinoline 98%; 1,3-Dichloro-7-fluoroisoquinoline

Database IDs

• CAS Number: 941294-25-3
• MDL Number: MFCD09763685
• PubChem SID: 162085895
• PubChem CID: 26986037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5361958
• LogD (pH = 7.4): 3.5361958
• Log P: 3.5361958
• Molar Refractivity: 52.2999 cm^3
• Polarizability: 20.484144 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%