1-[4-(benzyloxy)-3-fluorophenyl]ethan-1-one

• ChemBase ID: 41228
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: c1(cc(c(OCc2ccccc2)cc1)F)C(=O)C
• Canonical SMILES: Fc1cc(ccc1OCc1ccccc1)C(=O)C
• InChI: InChI=1S/C15H13FO2/c1-11(17)13-7-8-15(14(16)9-13)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: YLVZBSLWHNSLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-3-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)-3-fluorophenyl]ethanone
• Synonyms: 4'-Benzyloxy-3'-fluoroacetophenone; 1-[4-(Benzyloxy)-3-fluorophenyl]-1-ethanone

Database IDs

• CAS Number: 81227-99-8
• MDL Number: MFCD06659550
• PubChem SID: 162045991
• PubChem CID: 2783220

CALCULATED PROPERTIES

• Acid pKa: 16.051708
• 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: 25.820818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 85 °C; 82-85°C

Safety Information

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

Product Information

• Purity: > 95%; >95%