2-fluoropyridine-4-carbaldehyde

• ChemBase ID: 58873
• Molecular Formular: C6H4FNO
• Molecular Mass: 125.1004632
• Monoisotopic Mass: 125.02769197
• SMILES: c1(cc(ccn1)C=O)F
• Canonical SMILES: O=Cc1ccnc(c1)F
• InChI: InChI=1S/C6H4FNO/c7-6-3-5(4-9)1-2-8-6/h1-4H
• InChIKey: WOLIMEQXFWSBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoropyridine-4-carbaldehyde
• IUPAC Traditional name: 2-fluoropyridine-4-carbaldehyde
• Synonyms: 2-Fluoro-4-pyridinecarboxaldehyde; 2-FLUORO-4-FORMYLPYRIDINE; 2-Fluoropyridine-4-carboxaldehyde; 2-Fluoro-4-formylpyridine; 2-Fluoroisonicotinaldehyde

Database IDs

• CAS Number: 131747-69-8
• MDL Number: MFCD06410677
• PubChem SID: 162063636
• PubChem CID: 2762990

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: 11.068272 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52°C/0.53mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Store at -20°C; IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 97%; 98%