2-phenylquinoline-4-carbonyl chloride hydrochloride

• ChemBase ID: 53780
• Molecular Formular: C16H11Cl2NO
• Molecular Mass: 304.17064
• Monoisotopic Mass: 303.02176934
• SMILES: c1(cc(nc2c1cccc2)c1ccccc1)C(=O)Cl.Cl
• Canonical SMILES: ClC(=O)c1cc(nc2c1cccc2)c1ccccc1.Cl
• InChI: InChI=1S/C16H10ClNO.ClH/c17-16(19)13-10-15(11-6-2-1-3-7-11)18-14-9-5-4-8-12(13)14;/h1-10H;1H
• InChIKey: MHADDXHZPKUFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylquinoline-4-carbonyl chloride hydrochloride
• IUPAC Traditional name: 2-phenylquinoline-4-carbonyl chloride hydrochloride
• Synonyms: 2-Phenylquinoline-4-carbonyl chloride hydrochloride

Database IDs

• MDL Number: MFCD09025431
• PubChem SID: 162058543
• PubChem CID: 12374000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.354861
• LogD (pH = 7.4): 4.3548884
• Log P: 4.354889
• Molar Refractivity: 75.8582 cm^3
• Polarizability: 31.719706 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 123 °C; 120-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%