2,5-dichloropyridine-3-carboxylic acid

• ChemBase ID: 42208
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(c(ncc(c1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)
• InChIKey: SXQSMLIMBNMUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloropyridine-3-carboxylic acid
• IUPAC Traditional name: 2,5-dichloropyridine-3-carboxylic acid
• Synonyms: 2,5-Dichloronicotinic acid; 2,5-Dichloronicotinic acid; 2,5-Dichloropyridine-3-carboxylic acid

Database IDs

• CAS Number: 59782-85-3
• MDL Number: MFCD01861979
• PubChem SID: 162046971
• PubChem CID: 2736085

CALCULATED PROPERTIES

• Acid pKa: 3.5878396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.065667234
• LogD (pH = 7.4): -1.5058229
• Log P: 1.8414228
• Molar Refractivity: 41.8282 cm^3
• Polarizability: 15.809676 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 156-158°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H3Cl2NO2

DETAILS

Sigma Aldrich - ADE000187

Other Notes
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