ethyl 5-bromo-4,6-dichloropyridine-3-carboxylate

• ChemBase ID: 45210
• Molecular Formular: C8H6BrCl2NO2
• Molecular Mass: 298.94874
• Monoisotopic Mass: 296.8958958
• SMILES: c1(c(c(c(nc1)Cl)Br)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(c(c1Cl)Br)Cl
• InChI: InChI=1S/C8H6BrCl2NO2/c1-2-14-8(13)4-3-12-7(11)5(9)6(4)10/h3H,2H2,1H3
• InChIKey: ODTKOAIVGLPTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-4,6-dichloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-4,6-dichloropyridine-3-carboxylate
• Synonyms: Ethyl 5-bromo-4,6-dichloronicotinate

Database IDs

• MDL Number: MFCD13193100
• PubChem SID: 162049973
• PubChem CID: 45588066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3128774
• LogD (pH = 7.4): 3.3128774
• Log P: 3.3128774
• Molar Refractivity: 58.9687 cm^3
• Polarizability: 22.728462 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37 °C; 35-37°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%