2,7-dichloro-3-(chloromethyl)-8-methylquinoline

• ChemBase ID: 805164
• Molecular Formular: C11H8Cl3N
• Molecular Mass: 260.54692
• Monoisotopic Mass: 258.9722323
• SMILES: c1(c(c2c(cc1)cc(c(n2)Cl)CCl)C)Cl
• Canonical SMILES: ClCc1cc2ccc(c(c2nc1Cl)C)Cl
• InChI: InChI=1S/C11H8Cl3N/c1-6-9(13)3-2-7-4-8(5-12)11(14)15-10(6)7/h2-4H,5H2,1H3
• InChIKey: HRHHFLZLNHUFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-3-(chloromethyl)-8-methylquinoline
• IUPAC Traditional name: 2,7-dichloro-3-(chloromethyl)-8-methylquinoline
• Synonyms: 3-CHLOROMETHYL-2,7-DICHLORO-8-METHYLQUINOLINE

Database IDs

• CAS Number: 948292-24-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.65983
• LogD (pH = 7.4): 4.6598306
• Log P: 4.6598306
• Molar Refractivity: 65.5583 cm^3
• Polarizability: 26.160564 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%