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

• ChemBase ID: 44231
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: C(=O)(c1ccc(OCc2ccc(F)cc2)cc1)C
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H13FO2/c1-11(17)13-4-8-15(9-5-13)18-10-12-2-6-14(16)7-3-12/h2-9H,10H2,1H3
• InChIKey: MQJDMMIBGFVIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 72293-96-0
• MDL Number: MFCD00173651
• PubChem SID: 162048994
• PubChem CID: 2737276

CALCULATED PROPERTIES

• Acid pKa: 16.271011
• 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: 25.819958 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 79 °C; 78 - 80°C; 78-79°C; 78-80°C
• Hydrophobicity(logP): 3.712

Safety Information

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

Product Information

• Purity: >95%; 95%