6-chloro-8-nitroquinoline

• ChemBase ID: 254540
• Molecular Formular: C9H5ClN2O2
• Molecular Mass: 208.6012
• Monoisotopic Mass: 208.00395509
• SMILES: c1([N+](=O)[O-])c2c(cc(c1)Cl)cccn2
• Canonical SMILES: Clc1cc2cccnc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H5ClN2O2/c10-7-4-6-2-1-3-11-9(6)8(5-7)12(13)14/h1-5H
• InChIKey: LLXHVCBOOWNXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-nitroquinoline
• IUPAC Traditional name: 6-chloro-8-nitroquinoline
• Synonyms: 6-chloro-8-nitroquinoline

Database IDs

• CAS Number: 68527-66-2
• MDL Number: MFCD00092380
• PubChem SID: 164310450
• PubChem CID: 110462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.674924
• LogD (pH = 7.4): 2.6749294
• Log P: 2.6749294
• Molar Refractivity: 52.1088 cm^3
• Polarizability: 20.689087 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%