1-(2-chloropyrimidin-4-yl)ethan-1-one

• ChemBase ID: 292706
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: CC(=O)c1ccnc(Cl)n1
• Canonical SMILES: Clc1nccc(n1)C(=O)C
• InChI: InChI=1S/C6H5ClN2O/c1-4(10)5-2-3-8-6(7)9-5/h2-3H,1H3
• InChIKey: ITCRDUUQMVEFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyrimidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloropyrimidin-4-yl)ethanone
• Synonyms: 1-(2-Chloropyrimidin-4-yl)ethanone

Database IDs

• CAS Number: 1312535-78-6
• PubChem SID: 180678237
• PubChem CID: 44613878

CALCULATED PROPERTIES

• Acid pKa: 14.614316
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.90178365
• LogD (pH = 7.4): 0.90178365
• Log P: 0.90178365
• Molar Refractivity: 38.2517 cm^3
• Polarizability: 14.353169 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%