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

• ChemBase ID: 264552
• Molecular Formular: C12H7Cl2NO3
• Molecular Mass: 284.09488
• Monoisotopic Mass: 282.98029845
• SMILES: c1(c(C(=O)O)cccn1)Oc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Oc1ncccc1C(=O)O
• InChI: InChI=1S/C12H7Cl2NO3/c13-7-3-4-10(9(14)6-7)18-11-8(12(16)17)2-1-5-15-11/h1-6H,(H,16,17)
• InChIKey: OEDCZDYPFJEWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00067840
• PubChem SID: 164320462
• PubChem CID: 215892

CALCULATED PROPERTIES

• Acid pKa: 4.418488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6012301
• LogD (pH = 7.4): 0.84214455
• Log P: 3.7159903
• Molar Refractivity: 67.3212 cm^3
• Polarizability: 25.963036 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 3.663

Product Information

• Purity: 95%