2-(2-fluorophenyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 66530
• Molecular Formular: C11H7FN2O
• Molecular Mass: 202.1844832
• Monoisotopic Mass: 202.05424107
• SMILES: c1(ncc(cn1)C=O)c1c(cccc1)F
• Canonical SMILES: O=Cc1cnc(nc1)c1ccccc1F
• InChI: InChI=1S/C11H7FN2O/c12-10-4-2-1-3-9(10)11-13-5-8(7-15)6-14-11/h1-7H
• InChIKey: SBKCPJUYLLRHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(2-fluorophenyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(2-Fluorophenyl)pyrimidine-5-carboxaldehye

Database IDs

• CAS Number: 946707-17-1
• MDL Number: MFCD09743685
• PubChem SID: 162032268
• PubChem CID: 17606349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2527976
• LogD (pH = 7.4): 2.2527983
• Log P: 2.2527983
• Molar Refractivity: 64.9338 cm^3
• Polarizability: 20.381727 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%