1-(4,6-dichloropyrimidin-5-yl)ethan-1-one

• ChemBase ID: 309695
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1(c(ncnc1Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)c1c(Cl)ncnc1Cl
• InChI: InChI=1S/C6H4Cl2N2O/c1-3(11)4-5(7)9-2-10-6(4)8/h2H,1H3
• InChIKey: AMOPGZSOKQKCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dichloropyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4,6-dichloropyrimidin-5-yl)ethanone
• Synonyms: 1-(4,6-dichloro-5-pyrimidinyl)ethanone

Database IDs

• CAS Number: 60025-06-1
• MDL Number: MFCD13689148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2558267
• LogD (pH = 7.4): 1.2558266
• Log P: 1.2558267
• Molar Refractivity: 44.8573 cm^3
• Polarizability: 16.342863 Å^3
• Polar Surface Area: 42.85 Å^2