6-bromo-2-chloro-3-(chloromethyl)quinoline

• ChemBase ID: 805129
• Molecular Formular: C10H6BrCl2N
• Molecular Mass: 290.97134
• Monoisotopic Mass: 288.90606656
• SMILES: c1cc2c(cc1Br)cc(c(n2)Cl)CCl
• Canonical SMILES: ClCc1cc2cc(Br)ccc2nc1Cl
• InChI: InChI=1S/C10H6BrCl2N/c11-8-1-2-9-6(4-8)3-7(5-12)10(13)14-9/h1-4H,5H2
• InChIKey: ICFHBEBSACQCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-3-(chloromethyl)quinoline
• IUPAC Traditional name: 6-bromo-2-chloro-3-(chloromethyl)quinoline
• Synonyms: 6-BROMO-2-CHLORO-3-CHLOROMETHYLQUINOLINE

Database IDs

• CAS Number: 948290-77-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3111167
• LogD (pH = 7.4): 4.311117
• Log P: 4.311117
• Molar Refractivity: 63.3351 cm^3
• Polarizability: 25.316572 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%