2-(4,6-dichloropyrimidin-5-yl)acetaldehyde

• ChemBase ID: 53731
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1(c(ncnc1Cl)Cl)CC=O
• Canonical SMILES: O=CCc1c(Cl)ncnc1Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-5-4(1-2-11)6(8)10-3-9-5/h2-3H,1H2
• InChIKey: QEBITPOSBYZLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dichloropyrimidin-5-yl)acetaldehyde
• IUPAC Traditional name: 2-(4,6-dichloropyrimidin-5-yl)acetaldehyde
• Synonyms: 2-(4,6-Dichloropyrimidin-5-yl)acetaldehyde

Database IDs

• CAS Number: 16019-33-3
• MDL Number: MFCD09991563
• PubChem SID: 162058494
• PubChem CID: 13989292

CALCULATED PROPERTIES

• Acid pKa: 10.063155
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1772993
• LogD (pH = 7.4): 1.1763695
• Log P: 1.1773112
• Molar Refractivity: 44.8367 cm^3
• Polarizability: 16.33508 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%