2-(4-chlorophenyl)quinoline-4-carboxylic acid

• ChemBase ID: 24644
• Molecular Formular: C16H10ClNO2
• Molecular Mass: 283.7091
• Monoisotopic Mass: 283.04000625
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)
• InChIKey: FTEWYGPKBUSJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)quinoline-4-carboxylic acid; 2-(4-Chloro-phenyl)-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 5466-31-9
• MDL Number: MFCD00085413
• PubChem SID: 160987951
• PubChem CID: 230596

CALCULATED PROPERTIES

• Acid pKa: 3.5715938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4929464
• LogD (pH = 7.4): 1.0694902
• Log P: 4.425604
• Molar Refractivity: 76.8045 cm^3
• Polarizability: 32.110424 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 5.003

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%