2-bromo-3-fluoropyridine-4-carbaldehyde

• ChemBase ID: 98016
• Molecular Formular: C6H3BrFNO
• Molecular Mass: 203.9965232
• Monoisotopic Mass: 202.93820394
• SMILES: n1c(c(c(cc1)C=O)F)Br
• Canonical SMILES: O=Cc1ccnc(c1F)Br
• InChI: InChI=1S/C6H3BrFNO/c7-6-5(8)4(3-10)1-2-9-6/h1-3H
• InChIKey: WXWCXVNMFZTDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1227572-94-2
• PubChem SID: 162084489
• PubChem CID: 54759108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5850523
• LogD (pH = 7.4): 1.5850523
• Log P: 1.5850523
• Molar Refractivity: 39.1665 cm^3
• Polarizability: 14.218134 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store at -20°C/Store under Argon