4,6-dichloropyridine-3-carboxylic acid

• ChemBase ID: 44557
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(c(cc(nc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(cc1Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-5(8)9-2-3(4)6(10)11/h1-2H,(H,10,11)
• InChIKey: ILMIEWNDXAKVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloropyridine-3-carboxylic acid
• IUPAC Traditional name: 4,6-dichloropyridine-3-carboxylic acid
• Synonyms: 4,6-Dichloronicotinic acid; 4,6-Dichloropyridine-3-carboxylic acid; 2,4-Dichloro-5-carboxypyridine; 2,4-Dichloropyridine-5-carboxylic acid

Database IDs

• CAS Number: 73027-79-9
• MDL Number: MFCD00234146
• PubChem SID: 162049320
• PubChem CID: 817158

CALCULATED PROPERTIES

• Polarizability: 15.807738 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.6161795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.038354058
• LogD (pH = 7.4): -1.4959128
• Log P: 1.8414228
• Molar Refractivity: 41.8282 cm^3

PROPERTIES

Physical Property

• Melting Point: 152-156°C; 158 - 160 °C; 158-160°C

Safety Information

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

Product Information

• Purity: >97%; 97%; 98%