2-(2-chlorophenyl)-8-ethylquinoline-4-carbonyl chloride

• ChemBase ID: 57126
• Molecular Formular: C18H13Cl2NO
• Molecular Mass: 330.20792
• Monoisotopic Mass: 329.0374194
• SMILES: c1cc(c2c(c1)c(cc(n2)c1ccccc1Cl)C(=O)Cl)CC
• Canonical SMILES: CCc1cccc2c1nc(cc2C(=O)Cl)c1ccccc1Cl
• InChI: InChI=1S/C18H13Cl2NO/c1-2-11-6-5-8-12-14(18(20)22)10-16(21-17(11)12)13-7-3-4-9-15(13)19/h3-10H,2H2,1H3
• InChIKey: MQXXQIYGPJNAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12198058
• PubChem SID: 162061889
• PubChem CID: 46779807

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: 37.144596 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