5-bromo-2-chloropyridine-4-carbaldehyde

• ChemBase ID: 59440
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: c1(cc(c(cn1)Br)C=O)Cl
• Canonical SMILES: O=Cc1cc(Cl)ncc1Br
• InChI: InChI=1S/C6H3BrClNO/c7-5-2-9-6(8)1-4(5)3-10/h1-3H
• InChIKey: MAGFXBKNQAAQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-4-carbaldehyde
• IUPAC Traditional name: 5-bromo-2-chloropyridine-4-carbaldehyde
• Synonyms: 5-Bromo-2-chloropyridine-4-carbaldehyde; 5-bromo-2-chloroisonicotinaldehyde

Database IDs

• CAS Number: 1060802-23-4
• MDL Number: MFCD11847346
• PubChem SID: 162064203
• PubChem CID: 53418381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0610502
• LogD (pH = 7.4): 2.0610502
• Log P: 2.0610502
• Molar Refractivity: 43.974 cm^3
• Polarizability: 16.316263 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%