2,4-dichloro-3-nitroquinoline

• ChemBase ID: 812450
• Molecular Formular: C9H4Cl2N2O2
• Molecular Mass: 243.04626
• Monoisotopic Mass: 241.96498274
• SMILES: c1cc2c(cc1)c(c(c(n2)Cl)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H4Cl2N2O2/c10-7-5-3-1-2-4-6(5)12-9(11)8(7)13(14)15/h1-4H
• InChIKey: RSFJVCHKGRUCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-nitroquinoline
• IUPAC Traditional name: 2,4-dichloro-3-nitroquinoline
• Synonyms: 2,4-DICHLORO-3-NITRO-QUINOLINE

Database IDs

• CAS Number: 132521-66-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4991512
• LogD (pH = 7.4): 3.4991512
• Log P: 3.4991512
• Molar Refractivity: 56.9707 cm^3
• Polarizability: 22.74039 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%