2-(4-bromobenzoyl)-4-fluorophenol

• ChemBase ID: 99061
• Molecular Formular: C13H8BrFO2
• Molecular Mass: 295.1038232
• Monoisotopic Mass: 293.96916972
• SMILES: O=C(c1c(ccc(c1)F)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C13H8BrFO2/c14-9-3-1-8(2-4-9)13(17)11-7-10(15)5-6-12(11)16/h1-7,16H
• InChIKey: ZGEUWDAGZZILEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzoyl)-4-fluorophenol
• IUPAC Traditional name: 2-(4-bromobenzoyl)-4-fluorophenol
• Synonyms: 4'-Bromo-5-fluoro-2-hydroxybenzophenone

Database IDs

• MDL Number: MFCD03094356
• PubChem SID: 162085358
• PubChem CID: 2778531

CALCULATED PROPERTIES

• Acid pKa: 7.890166
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.688736
• LogD (pH = 7.4): 4.5697794
• Log P: 4.690488
• Molar Refractivity: 66.4536 cm^3
• Polarizability: 25.106262 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant