2,6-dichloro-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 68881
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: c1(c(c(cc(n1)Cl)C)C(=O)O)Cl
• Canonical SMILES: Clc1cc(C)c(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C7H5Cl2NO2/c1-3-2-4(8)10-6(9)5(3)7(11)12/h2H,1H3,(H,11,12)
• InChIKey: QOSNTWMXACGOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2,6-dichloro-4-methylpyridine-3-carboxylic acid
• Synonyms: 2,6-Dichloro-4-methylnicotinic acid; 2,6-Dichloro-4-methyl-3-pyridinecarboxylic acid; 2,6-Dichloro-4-methylnicotinic acid; 2,6-二氯-4-甲基烟酸

Database IDs

• CAS Number: 62774-90-7
• MDL Number: MFCD02932724
• PubChem SID: 162034611
• PubChem CID: 676121

CALCULATED PROPERTIES

• Acid pKa: 3.438171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5239905
• LogD (pH = 7.4): -0.81792533
• Log P: 2.5750215
• Molar Refractivity: 47.9307 cm^3
• Polarizability: 17.59715 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• 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+%; 97%; 98%