1-{2-[(4-fluorophenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 41680
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: c1(C(=O)C)c(OCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccccc1C(=O)C
• InChI: InChI=1S/C15H13FO2/c1-11(17)14-4-2-3-5-15(14)18-10-12-6-8-13(16)9-7-12/h2-9H,10H2,1H3
• InChIKey: GVLDMYWQSWDCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-fluorophenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[(4-fluorophenyl)methoxy]phenyl}ethanone
• Synonyms: 1-{2-[(4-Fluorobenzyl)oxy]phenyl}-1-ethanone; 2'-(4-Fluorobenzyloxy)acetophenone

Database IDs

• CAS Number: 400878-24-2
• MDL Number: MFCD03001269
• PubChem SID: 162046443
• PubChem CID: 737910

CALCULATED PROPERTIES

• Acid pKa: 15.617917
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2403972
• LogD (pH = 7.4): 3.2403972
• Log P: 3.2403972
• Molar Refractivity: 67.753 cm^3
• Polarizability: 25.822485 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%