2-chloro-6-nitroquinoline

• ChemBase ID: 257223
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: [N+](=O)(c1cc2c(nc(cc2)Cl)cc1)[O-]
• Canonical SMILES: Clc1ccc2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H5ClN2O2/c10-9-4-1-6-5-7(12(13)14)2-3-8(6)11-9/h1-5H
• InChIKey: FQYXTVZGTFWRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitroquinoline
• IUPAC Traditional name: 2-chloro-6-nitroquinoline
• Synonyms: 2-chloro-6-nitroquinoline

Database IDs

• CAS Number: 29969-57-1
• MDL Number: MFCD09040696
• PubChem SID: 164313133
• PubChem CID: 10921723

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.895106
• LogD (pH = 7.4): 2.8951066
• Log P: 2.8951066
• Molar Refractivity: 52.1659 cm^3
• Polarizability: 20.743027 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%; 95+%