2-benzoyl-4-fluorophenol

• ChemBase ID: 99059
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: O=C(c1cc(ccc1O)F)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)c1ccccc1)O
• InChI: InChI=1S/C13H9FO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H
• InChIKey: BLAFMYLJPCNAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-fluorophenol
• IUPAC Traditional name: 2-benzoyl-4-fluorophenol
• Synonyms: 5-Fluoro-2-hydroxybenzophenone

Database IDs

• MDL Number: MFCD03094354
• PubChem SID: 162085356
• PubChem CID: 2778528

CALCULATED PROPERTIES

• Acid pKa: 7.8905244
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9199846
• LogD (pH = 7.4): 3.8011134
• Log P: 3.9217355
• Molar Refractivity: 58.8308 cm^3
• Polarizability: 22.237593 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant