1-(4-bromophenyl)-2-(pyridin-4-yl)ethan-1-one

• ChemBase ID: 812876
• Molecular Formular: C13H10BrNO
• Molecular Mass: 276.1286
• Monoisotopic Mass: 274.99457595
• SMILES: C(=O)(Cc1ccncc1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C13H10BrNO/c14-12-3-1-11(2-4-12)13(16)9-10-5-7-15-8-6-10/h1-8H,9H2
• InChIKey: NKFPGRBMSCKIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-(pyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-(pyridin-4-yl)ethanone
• Synonyms: 1-(4-BROMO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE

Database IDs

• CAS Number: 100397-96-4

CALCULATED PROPERTIES

• Acid pKa: 13.2696495
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8026214
• LogD (pH = 7.4): 2.9145882
• Log P: 2.9163134
• Molar Refractivity: 66.6486 cm^3
• Polarizability: 25.483765 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%