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

• ChemBase ID: 805092
• Molecular Formular: C11H8BrCl2N
• Molecular Mass: 304.99792
• Monoisotopic Mass: 302.92171662
• SMILES: c1cc2c(cc1Br)cc(c(n2)Cl)CCCl
• Canonical SMILES: Clc1nc2ccc(cc2cc1CCCl)Br
• InChI: InChI=1S/C11H8BrCl2N/c12-9-1-2-10-8(6-9)5-7(3-4-13)11(14)15-10/h1-2,5-6H,3-4H2
• InChIKey: HXRISNDQRQVHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-3-(2-chloroethyl)quinoline
• IUPAC Traditional name: 6-bromo-2-chloro-3-(2-chloroethyl)quinoline
• Synonyms: 2-CHLORO-3-(2-CHLOROETHYL)-6-BROMOQUINOLINE

Database IDs

• CAS Number: 948294-46-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.599777
• LogD (pH = 7.4): 4.599778
• Log P: 4.599778
• Molar Refractivity: 68.0901 cm^3
• Polarizability: 27.062122 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%