6-(3,5-dichlorophenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811526
• Molecular Formular: C12H7Cl2NO2
• Molecular Mass: 268.09548
• Monoisotopic Mass: 266.98538383
• SMILES: OC(=O)c1cccc(n1)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H7Cl2NO2/c13-8-4-7(5-9(14)6-8)10-2-1-3-11(15-10)12(16)17/h1-6H,(H,16,17)
• InChIKey: GFUNWOQIZHCYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,5-dichlorophenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3,5-dichlorophenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(3,5-DICHLOROPHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 863704-29-4

CALCULATED PROPERTIES

• Acid pKa: 0.937305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.141032
• LogD (pH = 7.4): 0.72053254
• Log P: 2.9259708
• Molar Refractivity: 65.1591 cm^3
• Polarizability: 26.46503 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%