4,6-dichloropyridine-2-carboxylic acid

• ChemBase ID: 68486
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(cc(cc(n1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cc(Cl)nc(c1)C(=O)O
• InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-4(6(10)11)9-5(8)2-3/h1-2H,(H,10,11)
• InChIKey: AYYUSDKNXRPJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyridine-2-carboxylic acid
• IUPAC Traditional name: 4,6-dichloropyridine-2-carboxylic acid
• Synonyms: 2-Carboxy-4,6-dichloropyridine; 4,6-Dichloropicolinic acid; 4,6-Dichloropyridine-2-carboxylic acid; 4,6-Dichloropicolinic acid

Database IDs

• CAS Number: 88912-25-8
• MDL Number: MFCD09910267
• PubChem SID: 162034217
• PubChem CID: 12087453

CALCULATED PROPERTIES

• Acid pKa: 3.517955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25243545
• LogD (pH = 7.4): -1.1428084
• Log P: 2.2272732
• Molar Refractivity: 41.4562 cm^3
• Polarizability: 15.794217 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114°C; 93 - 95°C
• Hydrophobicity(logP): 2.483

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%