5-chloro-8-nitroquinoline

• ChemBase ID: 249509
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: c1([N+](=O)[O-])c2c(c(cc1)Cl)cccn2
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1nccc2)Cl
• InChI: InChI=1S/C9H5ClN2O2/c10-7-3-4-8(12(13)14)9-6(7)2-1-5-11-9/h1-5H
• InChIKey: DHRPLGHWWKFRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-8-nitroquinoline
• IUPAC Traditional name: 5-chloro-8-nitroquinoline
• Synonyms: 5-chloro-8-nitroquinoline

Database IDs

• CAS Number: 6942-98-9
• MDL Number: MFCD00552691
• PubChem SID: 164305419
• PubChem CID: 242755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6749206
• LogD (pH = 7.4): 2.6749291
• Log P: 2.6749294
• Molar Refractivity: 52.1088 cm^3
• Polarizability: 20.698957 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 138°C
• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%