3,5-difluoropyridine-4-carbaldehyde

• ChemBase ID: 99398
• Molecular Formular: C6H3F2NO
• Molecular Mass: 143.0909264
• Monoisotopic Mass: 143.01827016
• SMILES: n1cc(c(c(c1)F)C=O)F
• Canonical SMILES: O=Cc1c(F)cncc1F
• InChI: InChI=1S/C6H3F2NO/c7-5-1-9-2-6(8)4(5)3-10/h1-3H
• InChIKey: RLAOKDGTZKSUJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoropyridine-4-carbaldehyde
• IUPAC Traditional name: 3,5-difluoropyridine-4-carbaldehyde
• Synonyms: 3,5-Difluoropyridine-4-carboxaldehyde; 3,5-Difluoroisonicotinaldehyde; 3,5-DIFLUORO-4-PYRIDINECARBOXALDEHYDE

Database IDs

• CAS Number: 870234-98-3
• MDL Number: MFCD07368235
• PubChem SID: 162085666
• PubChem CID: 11651170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7534794
• LogD (pH = 7.4): 0.7534796
• Log P: 0.7534796
• Molar Refractivity: 30.9179 cm^3
• Polarizability: 10.929316 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-52°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 98%