2-(benzyloxy)-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 243094
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: C(=O)(c1ccc(cc1)F)COCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C15H13FO2/c16-14-8-6-13(7-9-14)15(17)11-18-10-12-4-2-1-3-5-12/h1-9H,10-11H2
• InChIKey: MQDGSYIJHBYOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-(4-fluorophenyl)ethanone
• Synonyms: 2-(benzyloxy)-1-(4-fluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD15519577
• PubChem SID: 164299004
• PubChem CID: 62029814

CALCULATED PROPERTIES

• Acid pKa: 17.433361
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2239468
• LogD (pH = 7.4): 3.2239468
• Log P: 3.2239468
• Molar Refractivity: 67.7432 cm^3
• Polarizability: 25.835297 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.173

Product Information

• Purity: 95%