5-fluoropyridine-2-carbaldehyde

• ChemBase ID: 99409
• Molecular Formular: C6H4FNO
• Molecular Mass: 125.1004632
• Monoisotopic Mass: 125.02769197
• SMILES: n1c(ccc(c1)F)C=O
• Canonical SMILES: O=Cc1ccc(cn1)F
• InChI: InChI=1S/C6H4FNO/c7-5-1-2-6(4-9)8-3-5/h1-4H
• InChIKey: IACCXWQKIQUVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyridine-2-carbaldehyde
• IUPAC Traditional name: 5-fluoropyridine-2-carbaldehyde
• Synonyms: 5-Fluoro-2-formylpyridine; 5-Fluoropyridine-2-carboxaldehyde; 5-Fluoro-2-formylpyridine

Database IDs

• CAS Number: 31181-88-1
• MDL Number: MFCD07781242
• PubChem SID: 162085677
• PubChem CID: 10351697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2853103
• LogD (pH = 7.4): 1.2853206
• Log P: 1.2853208
• Molar Refractivity: 30.3163 cm^3
• Polarizability: 11.07264 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-33°C
• Boiling Point: 72-74°C/21mm

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%; 98%