6-(3,4-dichlorophenoxy)pyridine-2-carboxylic acid

• ChemBase ID: 242761
• Molecular Formular: C12H7Cl2NO3
• Molecular Mass: 284.09488
• Monoisotopic Mass: 282.98029845
• SMILES: n1c(C(=O)O)cccc1Oc1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1cccc(n1)Oc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H7Cl2NO3/c13-8-5-4-7(6-9(8)14)18-11-3-1-2-10(15-11)12(16)17/h1-6H,(H,16,17)
• InChIKey: SCXBSWPJJRNIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dichlorophenoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(3,4-dichlorophenoxy)pyridine-2-carboxylic acid
• Synonyms: 6-(3,4-dichlorophenoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD17455728
• PubChem SID: 164298671
• PubChem CID: 62253187

CALCULATED PROPERTIES

• Acid pKa: 3.5811853
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.16746
• LogD (pH = 7.4): 0.7451827
• Log P: 4.1018405
• Molar Refractivity: 66.9492 cm^3
• Polarizability: 25.975044 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 4.403

Product Information

• Purity: 95%