4-bromo-2-fluoropyridine-3-carbaldehyde

• ChemBase ID: 64340
• Molecular Formular: C6H3BrFNO
• Molecular Mass: 203.9965232
• Monoisotopic Mass: 202.93820394
• SMILES: c1(c(nccc1Br)F)C=O
• Canonical SMILES: O=Cc1c(Br)ccnc1F
• InChI: InChI=1S/C6H3BrFNO/c7-5-1-2-9-6(8)4(5)3-10/h1-3H
• InChIKey: FNVAZIBHZKWOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoropyridine-3-carbaldehyde
• IUPAC Traditional name: 4-bromo-2-fluoropyridine-3-carbaldehyde
• Synonyms: 4-Bromo-2-fluoropyridine-3-carboxaldehyde; 4-Bromo-2-fluoro-3-formylpyridine

Database IDs

• CAS Number: 128071-77-2
• MDL Number: MFCD09870050
• PubChem SID: 162030079
• PubChem CID: 26599192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.773461
• LogD (pH = 7.4): 1.773461
• Log P: 1.773461
• Molar Refractivity: 39.339 cm^3
• Polarizability: 14.165327 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%