5-(3,5-dichlorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290934
• Molecular Formular: C12H7Cl2NO2
• Molecular Mass: 268.09548
• Monoisotopic Mass: 266.98538383
• SMILES: O=C(O)c1cncc(c2cc(Cl)cc(Cl)c2)c1
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H7Cl2NO2/c13-10-2-7(3-11(14)4-10)8-1-9(12(16)17)6-15-5-8/h1-6H,(H,16,17)
• InChIKey: JBANHRCWVIXXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3,5-Dichlorophenyl)nicotinic acid; 5-(3,5-DICHLOROPHENYL)-NICOTINIC ACID

Database IDs

• CAS Number: 887973-53-7
• PubChem SID: 180676465
• PubChem CID: 24729801

CALCULATED PROPERTIES

• Acid pKa: 3.968181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4963226
• LogD (pH = 7.4): -0.023509985
• Log P: 2.8841763
• Molar Refractivity: 65.9031 cm^3
• Polarizability: 26.45676 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%