2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56352
• Molecular Formular: C17H11Cl2NO
• Molecular Mass: 316.18134
• Monoisotopic Mass: 315.02176934
• SMILES: n1c(c(c(c2c1cccc2)C(=O)Cl)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2ccccc2c(c1C)C(=O)Cl
• InChI: InChI=1S/C17H11Cl2NO/c1-10-15(17(19)21)13-7-2-3-8-14(13)20-16(10)11-5-4-6-12(18)9-11/h2-9H,1H3
• InChIKey: NVWVGFLTFZVJCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(3-Chlorophenyl)-3-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421092
• PubChem SID: 162061115
• PubChem CID: 46779257

CALCULATED PROPERTIES

• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4723454
• LogD (pH = 7.4): 5.472355
• Log P: 5.472355
• Molar Refractivity: 85.7042 cm^3
• Polarizability: 35.285183 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false