6-chloro-2-(4-methylphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56499
• Molecular Formular: C17H11Cl2NO
• Molecular Mass: 316.18134
• Monoisotopic Mass: 315.02176934
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)C)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl
• InChI: InChI=1S/C17H11Cl2NO/c1-10-2-4-11(5-3-10)16-9-14(17(19)21)13-8-12(18)6-7-15(13)20-16/h2-9H,1H3
• InChIKey: JQNFHBQUZOMYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(4-methylphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-(4-methylphenyl)quinoline-4-carbonyl chloride
• Synonyms: 6-Chloro-2-(4-methylphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421285
• PubChem SID: 162061262
• PubChem CID: 20253662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4723506
• LogD (pH = 7.4): 5.472355
• Log P: 5.472355
• Molar Refractivity: 85.7042 cm^3
• Polarizability: 35.28403 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false