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

• ChemBase ID: 70968
• Molecular Formular: C14H10BrFO
• Molecular Mass: 293.1310032
• Monoisotopic Mass: 291.98990516
• SMILES: C(=O)(C(c1ccccc1)Br)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)C(c1ccccc1)Br
• InChI: InChI=1S/C14H10BrFO/c15-13(10-4-2-1-3-5-10)14(17)11-6-8-12(16)9-7-11/h1-9,13H
• InChIKey: DYTDDALWSRMTDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88675-31-4
• PubChem SID: 162036676
• PubChem CID: 11300837

CALCULATED PROPERTIES

• Acid pKa: 14.220181
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.332864
• LogD (pH = 7.4): 4.332864
• Log P: 4.332864
• Molar Refractivity: 68.7718 cm^3
• Polarizability: 26.008007 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%