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

• ChemBase ID: 805139
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: c1c(c2c(cc1)cc(c(n2)Cl)CCl)CC
• Canonical SMILES: CCc1cccc2c1nc(Cl)c(c2)CCl
• InChI: InChI=1S/C12H11Cl2N/c1-2-8-4-3-5-9-6-10(7-13)12(14)15-11(8)9/h3-6H,2,7H2,1H3
• InChIKey: NDNLYUXYRJQBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948291-44-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.500352
• LogD (pH = 7.4): 4.5003543
• Log P: 4.5003543
• Molar Refractivity: 65.3545 cm^3
• Polarizability: 26.127317 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%