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

• ChemBase ID: 805131
• Molecular Formular: C12H11Cl2NO
• Molecular Mass: 256.12784
• Monoisotopic Mass: 255.02176934
• SMILES: c1cc2c(cc1OCC)cc(c(n2)Cl)CCl
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(n2)Cl)CCl
• InChI: InChI=1S/C12H11Cl2NO/c1-2-16-10-3-4-11-8(6-10)5-9(7-13)12(14)15-11/h3-6H,2,7H2,1H3
• InChIKey: JTGFBNJZNGEGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948290-90-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7414978
• LogD (pH = 7.4): 3.741501
• Log P: 3.741501
• Molar Refractivity: 66.9241 cm^3
• Polarizability: 26.878195 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%