2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetaldehyde

• ChemBase ID: 54903
• Molecular Formular: C7H6Cl2N2O
• Molecular Mass: 205.04134
• Monoisotopic Mass: 203.98571818
• SMILES: n1c(nc(c(c1Cl)CC=O)Cl)C
• Canonical SMILES: O=CCc1c(Cl)nc(nc1Cl)C
• InChI: InChI=1S/C7H6Cl2N2O/c1-4-10-6(8)5(2-3-12)7(9)11-4/h3H,2H2,1H3
• InChIKey: KULBLNIRDCOBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetaldehyde
• IUPAC Traditional name: 2-(4,6-dichloro-2-methylpyrimidin-5-yl)acetaldehyde
• Synonyms: 2-(4,6-Dichloro-2-methylpyrimidin-5-yl)-acetaldehyde; 2-(4,6-Dichloro-2-methylpyrimidin-5-yl)acetaldehyde

Database IDs

• CAS Number: 474656-37-6
• MDL Number: MFCD19105244
• PubChem SID: 162059666
• PubChem CID: 56773423

CALCULATED PROPERTIES

• Acid pKa: 10.393744
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.649923
• LogD (pH = 7.4): 1.649489
• Log P: 1.649929
• Molar Refractivity: 49.4611 cm^3
• Polarizability: 18.077202 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: >96%; 95+%