4-fluoro-2-methylpyridine-3-carbaldehyde

• ChemBase ID: 815154
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: c1(c(c(ncc1)C)C=O)F
• Canonical SMILES: O=Cc1c(F)ccnc1C
• InChI: InChI=1S/C7H6FNO/c1-5-6(4-10)7(8)2-3-9-5/h2-4H,1H3
• InChIKey: DQVVNKUSNSCDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 4-fluoro-2-methylpyridine-3-carbaldehyde
• Synonyms: 4-fluoro-2-methylnicotinaldehyde

Database IDs

• CAS Number: 1060809-26-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6861227
• LogD (pH = 7.4): 0.7413919
• Log P: 0.74214786
• Molar Refractivity: 35.293 cm^3
• Polarizability: 12.815024 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%