ethyl 5-bromo-2-chloropyridine-4-carboxylate

• ChemBase ID: 51752
• Molecular Formular: C8H7BrClNO2
• Molecular Mass: 264.50368
• Monoisotopic Mass: 262.93486815
• SMILES: c1(C(=O)OCC)c(cnc(c1)Cl)Br
• Canonical SMILES: CCOC(=O)c1cc(Cl)ncc1Br
• InChI: InChI=1S/C8H7BrClNO2/c1-2-13-8(12)5-3-7(10)11-4-6(5)9/h3-4H,2H2,1H3
• InChIKey: YVGLNIDGZXOBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2-chloropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-2-chloropyridine-4-carboxylate
• Synonyms: Ethyl 5-bromo-2-chloroisonicotinate

Database IDs

• CAS Number: 1214346-11-8
• MDL Number: MFCD14698168
• PubChem SID: 162056515
• PubChem CID: 46311265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7088327
• LogD (pH = 7.4): 2.7088327
• Log P: 2.7088327
• Molar Refractivity: 54.1639 cm^3
• Polarizability: 20.678663 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%