4-chloro-3-nitroquinoline

• ChemBase ID: 66750
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: n1cc(c(c2ccccc12)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H5ClN2O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H
• InChIKey: ZRFUZDDJSQVQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitroquinoline
• IUPAC Traditional name: 4-chloro-3-nitroquinoline
• Synonyms: 3-Nitro-4-chloroquinoline; 4-Chloro-3-nitroquinoline

Database IDs

• CAS Number: 39061-97-7
• MDL Number: MFCD07369246
• PubChem SID: 162032486
• PubChem CID: 11275808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6749291
• LogD (pH = 7.4): 2.6749294
• Log P: 2.6749294
• Molar Refractivity: 51.1046 cm^3
• Polarizability: 20.727217 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 121-122°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

REFERENCES

• Shukla, N., et al.: Bioorg. Med. Chem. Lett., 19, 2211 (2009)