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

• ChemBase ID: 56579
• Molecular Formular: C18H13Cl2NO
• Molecular Mass: 330.20792
• Monoisotopic Mass: 329.0374194
• SMILES: n1c2c(c(cc1c1ccc(cc1)CC)C(=O)Cl)cccc2Cl
• Canonical SMILES: CCc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H13Cl2NO/c1-2-11-6-8-12(9-7-11)16-10-14(18(20)22)13-4-3-5-15(19)17(13)21-16/h3-10H,2H2,1H3
• InChIKey: BTOYDGMAHHTDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 8-chloro-2-(4-ethylphenyl)quinoline-4-carbonyl chloride
• Synonyms: 8-Chloro-2-(4-ethylphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422857
• PubChem SID: 162061342
• PubChem CID: 46779477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9169226
• LogD (pH = 7.4): 5.9169235
• Log P: 5.9169235
• Molar Refractivity: 90.3052 cm^3
• Polarizability: 37.155663 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