4-bromo-2-chloropyridine-3-carbaldehyde

• ChemBase ID: 288532
• Molecular Formular: C6H3BrClNO
• Molecular Mass: 220.45112
• Monoisotopic Mass: 218.9086534
• SMILES: O=Cc1c(Br)ccnc1Cl
• Canonical SMILES: O=Cc1c(Br)ccnc1Cl
• InChI: InChI=1S/C6H3BrClNO/c7-5-1-2-9-6(8)4(5)3-10/h1-3H
• InChIKey: KHGMGNDNTOOOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-2-chloropyridine-3-carbaldehyde
• Synonyms: 4-Bromo-2-chloropyridine-3-carboxaldehyde; 4-bromo-2-chloronicotinaldehyde

Database IDs

• CAS Number: 128071-84-1
• PubChem SID: 180674063
• PubChem CID: 53485226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.06105
• LogD (pH = 7.4): 2.0610502
• Log P: 2.0610502
• Molar Refractivity: 43.974 cm^3
• Polarizability: 16.324583 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%