2-(2-chlorophenyl)-7,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 57132
• Molecular Formular: C18H13Cl2NO
• Molecular Mass: 330.20792
• Monoisotopic Mass: 329.0374194
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1ccccc1Cl)C(=O)Cl)C)C
• Canonical SMILES: ClC(=O)c1cc(nc2c1ccc(c2C)C)c1ccccc1Cl
• InChI: InChI=1S/C18H13Cl2NO/c1-10-7-8-12-14(18(20)22)9-16(21-17(12)11(10)2)13-5-3-4-6-15(13)19/h3-9H,1-2H3
• InChIKey: QIHBALKKECVFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2-chlorophenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• Synonyms: 2-(2-Chlorophenyl)-7,8-dimethylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD12198065
• PubChem SID: 162061895
• PubChem CID: 46779814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.985767
• LogD (pH = 7.4): 5.985776
• Log P: 5.985776
• Molar Refractivity: 90.7454 cm^3
• Polarizability: 37.063957 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