2,4-dichloropyridine-3-carboxylic acid

• ChemBase ID: 43125
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(C(=O)O)c(nccc1Cl)Cl
• Canonical SMILES: OC(=O)c1c(Cl)ccnc1Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-2-9-5(8)4(3)6(10)11/h1-2H,(H,10,11)
• InChIKey: ZFGZNVSNOJPGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloropyridine-3-carboxylic acid
• IUPAC Traditional name: 2,4-dichloropyridine-3-carboxylic acid
• Synonyms: 2,4-Dichloropyridine-3-carboxylic acid; 2,4-Dichloronicotinic acid; 2,4-Dichloronicotinic acid; 2,4-Dichloropyridine-3-carboxylic acid; 2,4-DICHLOROPYRIDINE-3-CARBOXYLIC ACID; 2,4-Dichloronicotinic acid; 2,4-Dichloronicotinc acid; 2,4-二氯烟酸; 2,4-二氯吡啶-3-甲酸

Database IDs

• CAS Number: 262423-77-8
• MDL Number: MFCD06796292
• PubChem SID: 162047888
• PubChem CID: 10583887

CALCULATED PROPERTIES

• Acid pKa: 3.4934316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15664627
• LogD (pH = 7.4): -1.5359383
• Log P: 1.8414228
• Molar Refractivity: 41.8282 cm^3
• Polarizability: 15.820892 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-156 °C; 151-156°C; 151-156°C; 166 - 167 °C; 166-167°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon/Store at -20°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

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

DETAILS

Sigma Aldrich - 710830

Packaging
1 g in glass bottle