6-bromo-4-chloro-2-(propan-2-yl)quinoline

• ChemBase ID: 804676
• Molecular Formular: C12H11BrClN
• Molecular Mass: 284.57944
• Monoisotopic Mass: 282.97633904
• SMILES: c1cc2c(cc1Br)c(cc(n2)C(C)C)Cl
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)cc(n2)C(C)C
• InChI: InChI=1S/C12H11BrClN/c1-7(2)12-6-10(14)9-5-8(13)3-4-11(9)15-12/h3-7H,1-2H3
• InChIKey: CAXBASWOHWJJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-2-(propan-2-yl)quinoline
• IUPAC Traditional name: 6-bromo-4-chloro-2-isopropylquinoline
• Synonyms: 6-BROMO-4-CHLORO-2-ISOPROPYLQUINOLINE

Database IDs

• CAS Number: 930570-43-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8776207
• LogD (pH = 7.4): 4.8785777
• Log P: 4.87859
• Molar Refractivity: 66.1998 cm^3
• Polarizability: 26.954784 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%