1-[4-(pyrimidin-2-yloxy)phenyl]ethan-1-one

• ChemBase ID: 42122
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(ncccn1)Oc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C12H10N2O2/c1-9(15)10-3-5-11(6-4-10)16-12-13-7-2-8-14-12/h2-8H,1H3
• InChIKey: QBWASDPLUSZPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrimidin-2-yloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(pyrimidin-2-yloxy)phenyl]ethanone
• Synonyms: 1-[4-(2-Pyrimidinyloxy)phenyl]-1-ethanone

Database IDs

• MDL Number: MFCD01443772
• PubChem SID: 162046885
• PubChem CID: 1484625

CALCULATED PROPERTIES

• Acid pKa: 16.14682
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7864549
• LogD (pH = 7.4): 1.7864561
• Log P: 1.7864562
• Molar Refractivity: 59.3119 cm^3
• Polarizability: 22.608088 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 128 °C; 125-128°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%