tetrachloropyridine-2-carboxylic acid

• ChemBase ID: 78564
• Molecular Formular: C6HCl4NO2
• Molecular Mass: 260.88964
• Monoisotopic Mass: 258.876139
• SMILES: n1c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nc(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6HCl4NO2/c7-1-2(8)4(6(12)13)11-5(10)3(1)9/h(H,12,13)
• InChIKey: GXFRQLQUKBSYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachloropyridine-2-carboxylic acid
• IUPAC Traditional name: tetrachloropyridine-2-carboxylic acid
• Synonyms: 3,4,5,6-tetrachloropicolinic acid; 3,4,5,6-Tetrachloropicolinic acid; 3,4,5,6-Tetrachloropyridine-2-carboxylic acid 97+%; 3,4,5,6-Tetrachloro-pyridine-2-carboxylic acid; Tetrachloropicolinic acid; 3,4,5,6-Tetrachloropyridine-2-carboxylic acid; Tetrachloro-2-pyridinecarboxylic Acid; Tetrachloro-2-picolinic Acid; 3,4,5,6-Tetrachloropyridine-2-carboxylic Acid; Tetrachloropicolinic Acid; 3,4,5,6-四氯吡啶-2-羧酸

Database IDs

• CAS Number: 10469-09-7
• EC Number: 233-956-4
• MDL Number: MFCD00185833
• Beilstein Number: 479080
• PubChem SID: 162043327
• PubChem CID: 82646

CALCULATED PROPERTIES

• Acid pKa: 3.1860023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1449299
• LogD (pH = 7.4): -0.012510482
• Log P: 3.4353626
• Molar Refractivity: 51.0658 cm^3
• Polarizability: 19.906336 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 131 - 133°C; 171-173°C; 171-173°C; 174-176°C
• Hydrophobicity(logP): 3.296

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - T291395

Reagent used in the synthesis of herbicides.

REFERENCES

• Mekenyan, O., et al.: Chem. Res. Toxicol., 10, 994 (1997)
• Brown, T., et al.: Environ. Sci. Technol., 42, 5202 (1997)