2-chloro-3-(2-chloroethyl)-6-fluoroquinoline

• ChemBase ID: 811439
• Molecular Formular: C11H8Cl2FN
• Molecular Mass: 244.0923232
• Monoisotopic Mass: 243.00178284
• SMILES: c1cc2c(cc1F)cc(c(n2)Cl)CCCl
• Canonical SMILES: Fc1cc2cc(CCCl)c(nc2cc1)Cl
• InChI: InChI=1S/C11H8Cl2FN/c12-4-3-7-5-8-6-9(14)1-2-10(8)15-11(7)13/h1-2,5-6H,3-4H2
• InChIKey: MJCZKCODBQFSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-chloroethyl)-6-fluoroquinoline
• IUPAC Traditional name: 2-chloro-3-(2-chloroethyl)-6-fluoroquinoline
• Synonyms: 2-CHLORO-3-(2-CHLOROETHYL)-6-FLUOROQUINOLINE

Database IDs

• CAS Number: 610261-48-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9737263
• LogD (pH = 7.4): 3.9737275
• Log P: 3.9737275
• Molar Refractivity: 60.6837 cm^3
• Polarizability: 23.958593 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%