7-chloro-8-methyl-2-phenylquinoline-4-carbonyl chloride

• ChemBase ID: 56534
• Molecular Formular: C17H11Cl2NO
• Molecular Mass: 316.18134
• Monoisotopic Mass: 315.02176934
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ccccc1
• Canonical SMILES: ClC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccccc1
• InChI: InChI=1S/C17H11Cl2NO/c1-10-14(18)8-7-12-13(17(19)21)9-15(20-16(10)12)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: NKYZSOFSUZEZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-phenylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-8-methyl-2-phenylquinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-8-methyl-2-phenylquinoline-4-carbonyl chloride

Database IDs

• CAS Number: 6338-22-3
• MDL Number: MFCD03422812
• PubChem SID: 162061297
• PubChem CID: 237139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4723506
• LogD (pH = 7.4): 5.472355
• Log P: 5.472355
• Molar Refractivity: 85.7042 cm^3
• Polarizability: 35.289528 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