6-chloro-2-phenylquinoline-4-carbonyl chloride

• ChemBase ID: 56496
• Molecular Formular: C16H9Cl2NO
• Molecular Mass: 302.15476
• Monoisotopic Mass: 301.00611927
• SMILES: c1(c2c(nc(c1)c1ccccc1)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C16H9Cl2NO/c17-11-6-7-14-12(8-11)13(16(18)20)9-15(19-14)10-4-2-1-3-5-10/h1-9H
• InChIKey: FKYJVJZXDKGVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-phenylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-phenylquinoline-4-carbonyl chloride
• Synonyms: 6-Chloro-2-phenylquinoline-4-carbonyl chloride

Database IDs

• CAS Number: 174636-77-2
• MDL Number: MFCD03421282
• PubChem SID: 162061259
• PubChem CID: 21354693

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.95893
• LogD (pH = 7.4): 4.9589334
• Log P: 4.9589334
• Molar Refractivity: 80.663 cm^3
• Polarizability: 33.519245 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false