6-fluoropyridine-3-carbaldehyde

• ChemBase ID: 67224
• Molecular Formular: C6H4FNO
• Molecular Mass: 125.1004632
• Monoisotopic Mass: 125.02769197
• SMILES: c1(ccc(cn1)C=O)F
• Canonical SMILES: O=Cc1ccc(nc1)F
• InChI: InChI=1S/C6H4FNO/c7-6-2-1-5(4-9)3-8-6/h1-4H
• InChIKey: PZPNGWWKCSJKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoropyridine-3-carbaldehyde
• IUPAC Traditional name: 6-fluoropyridine-3-carbaldehyde
• Synonyms: 6-Fluoropyridine-3-carboxaldehyde; 6-Fluoro-3-formylpyridine; 6-Fluoronicotinaldehyde; 2-Fluoropyridine-5-carbaldehyde; 2-FLUORO-5-FORMYLPYRIDINE

Database IDs

• CAS Number: 677728-92-6
• MDL Number: MFCD08064049
• PubChem SID: 162032960
• PubChem CID: 16414246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0047083
• LogD (pH = 7.4): 1.0047083
• Log P: 1.0047083
• Molar Refractivity: 31.7162 cm^3
• Polarizability: 11.067814 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%