5-bromo-2-fluoropyridine-3-carbaldehyde

• ChemBase ID: 63362
• Molecular Formular: C6H3BrFNO
• Molecular Mass: 203.9965232
• Monoisotopic Mass: 202.93820394
• SMILES: c1(c(ncc(c1)Br)F)C=O
• Canonical SMILES: O=Cc1cc(Br)cnc1F
• InChI: InChI=1S/C6H3BrFNO/c7-5-1-4(3-10)6(8)9-2-5/h1-3H
• InChIKey: MUYVOGAJRCBWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-2-fluoropyridine-3-carbaldehyde
• Synonyms: 5-Bromo-2-fluoropyridine-3-carboxaldehyde; 5-Bromo-2-fluoro-3-pyridinecarboxaldehyde; 5-Bromo-2-fluoropyridine-3-carboxaldehyde; 5-Bromo-2-fluoro-3-formylpyridine; 5-Bromo-2-fluoronicotinaldehyde

Database IDs

• CAS Number: 875781-15-0
• MDL Number: MFCD09842440
• PubChem SID: 162029101
• PubChem CID: 45480192

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: 14.166785 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%