2-chloro-3-(chloromethyl)-8-methylquinoline

• ChemBase ID: 805140
• Molecular Formular: C11H9Cl2N
• Molecular Mass: 226.10186
• Monoisotopic Mass: 225.01120465
• SMILES: c1c(c2c(cc1)cc(c(n2)Cl)CCl)C
• Canonical SMILES: ClCc1cc2cccc(c2nc1Cl)C
• InChI: InChI=1S/C11H9Cl2N/c1-7-3-2-4-8-5-9(6-12)11(13)14-10(7)8/h2-5H,6H2,1H3
• InChIKey: AFLRXIHGPHYZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)-8-methylquinoline
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)-8-methylquinoline
• Synonyms: 2-CHLORO-3-CHLOROMETHYL-8-METHYLQUINOLINE

Database IDs

• CAS Number: 948291-50-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.055783
• LogD (pH = 7.4): 4.0557857
• Log P: 4.0557857
• Molar Refractivity: 60.7535 cm^3
• Polarizability: 24.284693 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%