3-fluoropyridine-2-carbaldehyde

• ChemBase ID: 65977
• Molecular Formular: C6H4FNO
• Molecular Mass: 125.1004632
• Monoisotopic Mass: 125.02769197
• SMILES: c1(ncccc1F)C=O
• Canonical SMILES: O=Cc1ncccc1F
• InChI: InChI=1S/C6H4FNO/c7-5-2-1-3-8-6(5)4-9/h1-4H
• InChIKey: OZIMPUNGBUYCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoropyridine-2-carbaldehyde
• IUPAC Traditional name: 3-fluoropyridine-2-carbaldehyde
• Synonyms: 3-Fluoro-2-formylpyridine; 3-Fluoro-2-formylpyridine; 3-Fluoropyridine-2-carboxaldehyde 97%; 3-Fluoropyridine-2-carbaldehyde

Database IDs

• CAS Number: 31224-43-8
• MDL Number: MFCD07781234
• PubChem SID: 162031716
• PubChem CID: 11344017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.285269
• LogD (pH = 7.4): 1.2853202
• Log P: 1.2853208
• Molar Refractivity: 30.3163 cm^3
• Polarizability: 11.074004 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53 °C; 51-53°C; 51-54°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 97%; 98%