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

• ChemBase ID: 285143
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: c1(C(=O)O)cnc(Oc2c(Cl)cccc2)cc1
• Canonical SMILES: Clc1ccccc1Oc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H8ClNO3/c13-9-3-1-2-4-10(9)17-11-6-5-8(7-14-11)12(15)16/h1-7H,(H,15,16)
• InChIKey: LARAATUDIYMQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09739408
• PubChem SID: 180670674
• PubChem CID: 16792602

CALCULATED PROPERTIES

• Acid pKa: 3.7587364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3694676
• LogD (pH = 7.4): -0.16908811
• Log P: 3.1119456
• Molar Refractivity: 62.5164 cm^3
• Polarizability: 24.02664 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.38

Product Information

• Purity: 95%