5-(3-chlorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290930
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: O=C(O)c1cncc(c2cccc(Cl)c2)c1
• Canonical SMILES: Clc1cccc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C12H8ClNO2/c13-11-3-1-2-8(5-11)9-4-10(12(15)16)7-14-6-9/h1-7H,(H,15,16)
• InChIKey: QTMFBTMLLNVUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-chlorophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-Chlorophenyl)nicotinic acid; 5-(3-CHLOROPHENYL)PYRIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 375853-95-5
• PubChem SID: 180676461
• PubChem CID: 22266063

CALCULATED PROPERTIES

• Acid pKa: 3.9736168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.892769
• LogD (pH = 7.4): -0.62728
• Log P: 2.274723
• Molar Refractivity: 61.0983 cm^3
• Polarizability: 24.56323 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%