3-bromo-2-chloro-6-nitroquinoline

• ChemBase ID: 812112
• Molecular Formular: C9H4BrClN2O2
• Molecular Mass: 287.49726
• Monoisotopic Mass: 285.91446706
• SMILES: c1cc2c(cc1[N+](=O)[O-])cc(c(n2)Cl)Br
• Canonical SMILES: Brc1cc2cc(ccc2nc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C9H4BrClN2O2/c10-7-4-5-3-6(13(14)15)1-2-8(5)12-9(7)11/h1-4H
• InChIKey: JXTUVELIICYPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-chloro-6-nitroquinoline
• IUPAC Traditional name: 3-bromo-2-chloro-6-nitroquinoline
• Synonyms: 3-BROMO-2-CHLORO-6-NITRO-QUINOLINE

Database IDs

• CAS Number: 296759-32-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6638591
• LogD (pH = 7.4): 3.6638591
• Log P: 3.6638591
• Molar Refractivity: 59.7887 cm^3
• Polarizability: 23.660404 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%