6-(3-chlorophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811503
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: OC(=O)c1cccc(n1)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H8ClNO2/c13-9-4-1-3-8(7-9)10-5-2-6-11(14-10)12(15)16/h1-7H,(H,15,16)
• InChIKey: GLIPKPBSIZTPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3-chlorophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3-CHLOROPHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 863704-38-5

CALCULATED PROPERTIES

• Acid pKa: 0.94255096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5323637
• LogD (pH = 7.4): 0.11893415
• Log P: 2.2626054
• Molar Refractivity: 60.3543 cm^3
• Polarizability: 24.571074 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%