6-fluoro-5-methylpyridine-3-carbaldehyde

• ChemBase ID: 98178
• Molecular Formular: C7H6FNO
• Molecular Mass: 139.1270432
• Monoisotopic Mass: 139.04334204
• SMILES: n1c(c(cc(c1)C=O)C)F
• Canonical SMILES: O=Cc1cnc(c(c1)C)F
• InChI: InChI=1S/C7H6FNO/c1-5-2-6(4-10)3-9-7(5)8/h2-4H,1H3
• InChIKey: UVVYTZWQLUZGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-5-methylpyridine-3-carbaldehyde
• IUPAC Traditional name: 6-fluoro-5-methylpyridine-3-carbaldehyde
• Synonyms: 6-Fluoro-5-methylpyridine-3-carboxaldehyde; 2-Fluoro-5-formyl-3-methylpyridine; 6-Fluoro-5-methylnicotinaldehyde

Database IDs

• CAS Number: 884495-04-9
• MDL Number: MFCD06659485
• PubChem SID: 162084635
• PubChem CID: 44754827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5181297
• LogD (pH = 7.4): 1.5181297
• Log P: 1.5181297
• Molar Refractivity: 36.7574 cm^3
• Polarizability: 12.815456 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/Store under Argon