2-chloro-3-(chloromethyl)-6-methoxyquinoline

• ChemBase ID: 805134
• Molecular Formular: C11H9Cl2NO
• Molecular Mass: 242.10126
• Monoisotopic Mass: 241.00611927
• SMILES: c1cc2c(cc1OC)cc(c(n2)Cl)CCl
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)Cl)CCl
• InChI: InChI=1S/C11H9Cl2NO/c1-15-9-2-3-10-7(5-9)4-8(6-12)11(13)14-10/h2-5H,6H2,1H3
• InChIKey: HMIQFHGMCNXAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)-6-methoxyquinoline
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)-6-methoxyquinoline
• Synonyms: 2-CHLORO-3-CHLOROMETHYL-6-METHOXYQUINOLINE

Database IDs

• CAS Number: 948291-11-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3846898
• LogD (pH = 7.4): 3.3846931
• Log P: 3.3846931
• Molar Refractivity: 62.1755 cm^3
• Polarizability: 25.03853 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%