4,5-dichloropyridine-2-carboxylic acid

• ChemBase ID: 815471
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: OC(=O)c1cc(c(cn1)Cl)Cl
• Canonical SMILES: OC(=O)c1ncc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-5(6(10)11)9-2-4(3)8/h1-2H,(H,10,11)
• InChIKey: JTQMTNAVHHXZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloropyridine-2-carboxylic acid
• IUPAC Traditional name: 4,5-dichloropyridine-2-carboxylic acid
• Synonyms: 4,5-dichloropicolinic acid

Database IDs

• CAS Number: 73455-13-7

CALCULATED PROPERTIES

• Acid pKa: 3.661239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11735402
• LogD (pH = 7.4): -1.3336445
• Log P: 2.007096
• Molar Refractivity: 40.3949 cm^3
• Polarizability: 15.777087 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%