2-(3,4-dichlorophenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56342
• Molecular Formular: C16H8Cl3NO
• Molecular Mass: 336.59982
• Monoisotopic Mass: 334.96714692
• SMILES: c1(cc(nc2c1cccc2)c1cc(c(cc1)Cl)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(nc2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H8Cl3NO/c17-12-6-5-9(7-13(12)18)15-8-11(16(19)21)10-3-1-2-4-14(10)20-15/h1-8H
• InChIKey: AAOPZLLXXZINKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)quinoline-4-carbonyl chloride
• Synonyms: 2-(3,4-Dichlorophenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421076
• PubChem SID: 162061105
• PubChem CID: 46779248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5629745
• LogD (pH = 7.4): 5.562978
• Log P: 5.5629783
• Molar Refractivity: 85.4678 cm^3
• Polarizability: 35.39631 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