1-[4-(4-fluorophenoxy)phenyl]ethan-1-one

• ChemBase ID: 97251
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: Fc1ccc(cc1)Oc1ccc(cc1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H11FO2/c1-10(16)11-2-6-13(7-3-11)17-14-8-4-12(15)5-9-14/h2-9H,1H3
• InChIKey: HPLGELQKWAOYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenoxy)phenyl]ethanone
• Synonyms: 1-[4-(4-Fluorophenoxy)phenyl]ethanone

Database IDs

• CAS Number: 35114-93-3
• MDL Number: MFCD02246922
• PubChem SID: 162083862
• PubChem CID: 2759056

CALCULATED PROPERTIES

• Acid pKa: 16.207983
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1738825
• LogD (pH = 7.4): 3.1738825
• Log P: 3.1738825
• Molar Refractivity: 62.918 cm^3
• Polarizability: 24.041563 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant