5-fluoropyridine-3-carbaldehyde

• ChemBase ID: 68198
• Molecular Formular: C6H4FNO
• Molecular Mass: 125.1004632
• Monoisotopic Mass: 125.02769197
• SMILES: C(=O)c1cc(cnc1)F
• Canonical SMILES: Fc1cc(C=O)cnc1
• InChI: InChI=1S/C6H4FNO/c7-6-1-5(4-9)2-8-3-6/h1-4H
• InChIKey: FEPXZFGQVDIXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39891-04-8
• MDL Number: MFCD07778429
• PubChem SID: 162033930
• PubChem CID: 14141159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6107446
• LogD (pH = 7.4): 0.61077726
• Log P: 0.6107777
• Molar Refractivity: 30.7015 cm^3
• Polarizability: 11.068784 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%