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

• ChemBase ID: 56503
• Molecular Formular: C18H13Cl2NO
• Molecular Mass: 330.20792
• Monoisotopic Mass: 329.0374194
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)CC)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: CCc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl
• InChI: InChI=1S/C18H13Cl2NO/c1-2-11-3-5-12(6-4-11)17-10-15(18(20)22)14-9-13(19)7-8-16(14)21-17/h3-10H,2H2,1H3
• InChIKey: ZXZJPBYPBCUOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421289
• PubChem SID: 162061266
• PubChem CID: 46779405

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9169197
• LogD (pH = 7.4): 5.9169235
• Log P: 5.9169235
• Molar Refractivity: 90.3052 cm^3
• Polarizability: 37.128883 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false