2,7-dichloro-3-(2-chloroethyl)quinoline

• ChemBase ID: 805098
• Molecular Formular: C11H8Cl3N
• Molecular Mass: 260.54692
• Monoisotopic Mass: 258.9722323
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)CCCl)Cl
• Canonical SMILES: ClCCc1cc2ccc(cc2nc1Cl)Cl
• InChI: InChI=1S/C11H8Cl3N/c12-4-3-8-5-7-1-2-9(13)6-10(7)15-11(8)14/h1-2,5-6H,3-4H2
• InChIKey: UCRSISKIOWPLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-3-(2-chloroethyl)quinoline
• IUPAC Traditional name: 2,7-dichloro-3-(2-chloroethyl)quinoline
• Synonyms: 3-(2-CHLOROETHYL)-2,7-DICHLOROQUINOLINE

Database IDs

• CAS Number: 948294-54-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.435069
• LogD (pH = 7.4): 4.4350705
• Log P: 4.4350705
• Molar Refractivity: 65.2721 cm^3
• Polarizability: 26.158295 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%