2-bromo-1-(4-bromophenyl)-2-phenylethan-1-one

• ChemBase ID: 121806
• Molecular Formular: C14H10Br2O
• Molecular Mass: 354.0366
• Monoisotopic Mass: 351.90983894
• SMILES: C(=O)(C(c1ccccc1)Br)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)C(c1ccccc1)Br
• InChI: InChI=1S/C14H10Br2O/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9,13H
• InChIKey: LNLUYUXJMAMFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-bromophenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-bromophenyl)-2-phenylethanone
• Synonyms: 2-bromo-1-(4-bromophenyl)-2-phenylethanone

Database IDs

• PubChem SID: 162216159
• PubChem CID: 4914689

CALCULATED PROPERTIES

• Acid pKa: 14.371514
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9589143
• LogD (pH = 7.4): 4.9589143
• Log P: 4.9589143
• Molar Refractivity: 76.1782 cm^3
• Polarizability: 29.165194 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true