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

• ChemBase ID: 237784
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: n1c(C(=O)O)cccc1Oc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Oc1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H8ClNO3/c13-8-3-1-4-9(7-8)17-11-6-2-5-10(14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: OLZSEIZULIUQSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3-chlorophenoxy)pyridine-2-carboxylic acid
• Synonyms: 6-(3-chlorophenoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD17455714
• PubChem SID: 164293694
• PubChem CID: 62254439

CALCULATED PROPERTIES

• Acid pKa: 3.5811577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5634155
• LogD (pH = 7.4): 0.14113797
• Log P: 3.497796
• Molar Refractivity: 62.1444 cm^3
• Polarizability: 24.013817 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.81

Product Information

• Purity: 95%