2-(2-chlorobenzoyl)-4-fluorophenol

• ChemBase ID: 99060
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: O=C(c1c(cccc1)Cl)c1cc(ccc1O)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)c1ccccc1Cl)O
• InChI: InChI=1S/C13H8ClFO2/c14-11-4-2-1-3-9(11)13(17)10-7-8(15)5-6-12(10)16/h1-7,16H
• InChIKey: GQXKKRRSKDQBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03094355
• PubChem SID: 162085357
• PubChem CID: 2778529

CALCULATED PROPERTIES

• Acid pKa: 7.86292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.523915
• LogD (pH = 7.4): 4.398322
• Log P: 4.52578
• Molar Refractivity: 63.6356 cm^3
• Polarizability: 24.15919 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant