2,7-dichloro-3-(chloromethyl)quinoline

• ChemBase ID: 805136
• Molecular Formular: C10H6Cl3N
• Molecular Mass: 246.52034
• Monoisotopic Mass: 244.95658224
• SMILES: c1(cc2c(cc1)cc(c(n2)Cl)CCl)Cl
• Canonical SMILES: ClCc1cc2ccc(cc2nc1Cl)Cl
• InChI: InChI=1S/C10H6Cl3N/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4H,5H2
• InChIKey: HKNGUBRIEPCZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dichloro-3-(chloromethyl)quinoline
• IUPAC Traditional name: 2,7-dichloro-3-(chloromethyl)quinoline
• Synonyms: 3-CHLOROMETHYL-2,7-DICHLOROQUINOLINE

Database IDs

• CAS Number: 137776-95-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1464086
• LogD (pH = 7.4): 4.146409
• Log P: 4.146409
• Molar Refractivity: 60.5171 cm^3
• Polarizability: 24.40105 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%