2,5-dichloro-3-(2-chloroethyl)-8-methylquinoline

• ChemBase ID: 805156
• Molecular Formular: C12H10Cl3N
• Molecular Mass: 274.5735
• Monoisotopic Mass: 272.98788237
• SMILES: c1c(c2c(c(c1)Cl)cc(c(n2)Cl)CCCl)C
• Canonical SMILES: ClCCc1cc2c(Cl)ccc(c2nc1Cl)C
• InChI: InChI=1S/C12H10Cl3N/c1-7-2-3-10(14)9-6-8(4-5-13)12(15)16-11(7)9/h2-3,6H,4-5H2,1H3
• InChIKey: LXGIFESEHOOJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-(2-chloroethyl)-8-methylquinoline
• IUPAC Traditional name: 2,5-dichloro-3-(2-chloroethyl)-8-methylquinoline
• Synonyms: 3-(2-CHLOROETHYL)-2,5-DICHLORO-8-METHYLQUINOLINE

Database IDs

• CAS Number: 71114-99-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9484897
• LogD (pH = 7.4): 4.9484916
• Log P: 4.9484916
• Molar Refractivity: 70.3133 cm^3
• Polarizability: 27.92589 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%