2-chloro-6-(4-chlorophenoxy)pyridine-4-carboxylic acid

• ChemBase ID: 243645
• Molecular Formular: C12H7Cl2NO3
• Molecular Mass: 284.09488
• Monoisotopic Mass: 282.98029845
• SMILES: n1c(cc(C(=O)O)cc1Cl)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1nc(Cl)cc(c1)C(=O)O
• InChI: InChI=1S/C12H7Cl2NO3/c13-8-1-3-9(4-2-8)18-11-6-7(12(16)17)5-10(14)15-11/h1-6H,(H,16,17)
• InChIKey: IISICZHEWQNQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(4-chlorophenoxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(4-chlorophenoxy)pyridine-4-carboxylic acid
• Synonyms: 2-chloro-6-(4-chlorophenoxy)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06208818
• PubChem SID: 164299555
• PubChem CID: 43343464

CALCULATED PROPERTIES

• Acid pKa: 3.547296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9900066
• LogD (pH = 7.4): 0.5754536
• Log P: 3.9361675
• Molar Refractivity: 68.3825 cm^3
• Polarizability: 26.001904 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.366

Product Information

• Purity: 95%