3,5-dichloropyridine-2-carboxylic acid

• ChemBase ID: 15465
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: C(=O)(c1ncc(cc1Cl)Cl)O
• Canonical SMILES: Clc1cnc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
• InChIKey: JYKZCYLZWZCQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloropyridine-2-carboxylic acid
• IUPAC Traditional name: 3,5-dichloropyridine-2-carboxylic acid
• Synonyms: 3,5-Dichloro-2-pyridinecarboxylic acid; 3,5-Dichloropyridine-2-carboxylic acid; 3,5-Dichloropicolinic acid; 2-Carboxy-3,5-dichloropyridine

Database IDs

• CAS Number: 81719-53-1
• MDL Number: MFCD03230005
• PubChem SID: 160978772
• PubChem CID: 219989

CALCULATED PROPERTIES

• Acid pKa: 3.3075802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19281514
• LogD (pH = 7.4): -1.4227206
• Log P: 2.007096
• Molar Refractivity: 40.3949 cm^3
• Polarizability: 15.779738 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C; 156(dec.)°C
• Hydrophobicity(logP): 1.883

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%