2-(2-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 99104
• Molecular Formular: C14H10ClFO2
• Molecular Mass: 264.6794032
• Monoisotopic Mass: 264.03533546
• SMILES: Oc1c(cc(cc1)F)C(=O)Cc1c(cccc1)Cl
• Canonical SMILES: Fc1ccc(c(c1)C(=O)Cc1ccccc1Cl)O
• InChI: InChI=1S/C14H10ClFO2/c15-12-4-2-1-3-9(12)7-14(18)11-8-10(16)5-6-13(11)17/h1-6,8,17H,7H2
• InChIKey: XZUVJCMUETWFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-(2-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)ethanone
• Synonyms: 2-(2-Chlorophenyl)-5'-fluoro-2'-hydroxyacetophenone

Database IDs

• MDL Number: MFCD03094385
• PubChem SID: 162085401
• PubChem CID: 2778590

CALCULATED PROPERTIES

• Acid pKa: 9.832097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4583945
• LogD (pH = 7.4): 4.4568233
• Log P: 4.4584146
• Molar Refractivity: 68.1848 cm^3
• Polarizability: 25.82095 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant