5,6-dichloropyridine-2-carboxylic acid

• ChemBase ID: 71442
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(ccc(c(n1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(n1)Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(6(10)11)9-5(3)8/h1-2H,(H,10,11)
• InChIKey: QOJNAEPFSUYAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyridine-2-carboxylic acid
• IUPAC Traditional name: 5,6-dichloropyridine-2-carboxylic acid
• Synonyms: 5,6-Dichloropicolinic acid

Database IDs

• CAS Number: 88912-24-7
• MDL Number: MFCD1318554; MFCD13185546
• PubChem SID: 162037032
• PubChem CID: 13278016

CALCULATED PROPERTIES

• Acid pKa: 3.6128876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3442883
• LogD (pH = 7.4): -1.1112478
• Log P: 2.2272732
• Molar Refractivity: 41.4562 cm^3
• Polarizability: 15.829558 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%