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

• ChemBase ID: 236369
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: n1c(C(=O)O)cccc1Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H8ClNO3/c13-8-4-6-9(7-5-8)17-11-3-1-2-10(14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: JBAYWXNWIAHASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17318826
• PubChem SID: 164292279
• PubChem CID: 55053600

CALCULATED PROPERTIES

• Acid pKa: 3.581371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.563423
• LogD (pH = 7.4): 0.14114131
• Log P: 3.497796
• Molar Refractivity: 62.1444 cm^3
• Polarizability: 24.006332 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.81

Product Information

• Purity: 95%