2,6-dichloropyridine-4-carboxylic acid

• ChemBase ID: 13728
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: c1(cc(cc(n1)Cl)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
• InChIKey: SQSYNRCXIZHKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dichloropyridine-4-carboxylic acid
• Synonyms: 2,6-Dichloropyridine-4-carboxylic acid; 2,6-Dichloropyridine-4-carboxylic acid; 2,6-Dichloroisonicotinic acid; 2,6-Dichloroisonicotinic acid; 2,6-Dichloropyridine-4-carboxylic acid; 2,6-二氯吡啶-4-羧酸; 2,6-二氯异烟酸; 2,6-二氯吡啶-4-甲酸

Database IDs

• CAS Number: 5398-44-7
• MDL Number: MFCD00234147
• PubChem SID: 160977035; 24869197
• PubChem CID: 94830

CALCULATED PROPERTIES

• Acid pKa: 3.5574958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12526469
• LogD (pH = 7.4): -1.2958041
• Log P: 2.0616
• Molar Refractivity: 42.8895 cm^3
• Polarizability: 15.84239 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208°C dec.; 208-212°C; 209-212 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H3Cl2NO2

DETAILS

Sigma Aldrich - 456543

Application
Employed in asymmetric synthesis of (S)-(-)-acromelobic acid1 and biological study of plant pathogen resistance.2
Packaging
1, 5 g in glass bottle