2,3-dichloropyridine-4-carboxylic acid

• ChemBase ID: 41984
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(c(c(ncc1)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc(c1Cl)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2H,(H,10,11)
• InChIKey: VGKZZKKTZKRCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2,3-dichloropyridine-4-carboxylic acid
• Synonyms: 2,3-Dichloroisonicotinic acid; 2,3-Dichloropyridine-4-carboxylic acid; 4-Carboxy-2,3-dichloropyridine; 2,3-Dichloro-4-pyridinecarboxylic acid; 2,3-Dichloroisonicotinic acid; 2,3-Dichloropyridine-4-carboxylic acid; 2,3-dichloropyridine-4-carboxylic acid; 2,3-二氯-4-吡啶甲酸; 2,3-二氯异烟酸; 2,3-二氯吡啶-4-甲酸

Database IDs

• CAS Number: 184416-84-0
• MDL Number: MFCD01861977
• PubChem SID: 162046747
• PubChem CID: 2736083

CALCULATED PROPERTIES

• Acid pKa: 3.4662762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18265045
• LogD (pH = 7.4): -1.543763
• Log P: 1.8414228
• Molar Refractivity: 41.8282 cm^3
• Polarizability: 15.838734 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 °C; 187°C; 203-207 °C; 203-207°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: >95%; >97%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3Cl2NO2

DETAILS

Sigma Aldrich - 724076

Packaging
1 g in glass bottle