6-chloro-5-nitroquinoline

• ChemBase ID: 67592
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: n1cccc2c(c(ccc12)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ccc2c1cccn2
• InChI: InChI=1S/C9H5ClN2O2/c10-7-3-4-8-6(2-1-5-11-8)9(7)12(13)14/h1-5H
• InChIKey: GIMHFTJFCRTQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-nitroquinoline
• IUPAC Traditional name: 6-chloro-5-nitroquinoline
• Synonyms: 6-Chloro-5-nitroquinoline

Database IDs

• CAS Number: 86984-32-9
• MDL Number: MFCD00093616
• PubChem SID: 162033327
• PubChem CID: 4070800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.674918
• LogD (pH = 7.4): 2.6749291
• Log P: 2.6749294
• Molar Refractivity: 51.1046 cm^3
• Polarizability: 20.715591 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.442

Safety Information

• Storage Warning: Harmful/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%