4-[(5-chloropyridin-2-yl)oxy]benzoic acid

• ChemBase ID: 273507
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: C(=O)(c1ccc(Oc2ncc(Cl)cc2)cc1)O
• Canonical SMILES: Clc1ccc(nc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H8ClNO3/c13-9-3-6-11(14-7-9)17-10-4-1-8(2-5-10)12(15)16/h1-7H,(H,15,16)
• InChIKey: YLGCYYLGIDUOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloropyridin-2-yl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(5-chloropyridin-2-yl)oxy]benzoic acid
• Synonyms: 4-[(5-chloropyridin-2-yl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD13480743
• PubChem SID: 164329417
• PubChem CID: 52202355

CALCULATED PROPERTIES

• Acid pKa: 4.2669287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8563622
• LogD (pH = 7.4): 0.12510796
• Log P: 3.1119456
• Molar Refractivity: 62.5164 cm^3
• Polarizability: 24.013575 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 3.283

Product Information

• Purity: 95%