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

• ChemBase ID: 9409
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: C(Oc1ccc(cc1)C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H14O2/c1-12(16)14-7-9-15(10-8-14)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
• InChIKey: MKYMYZJJFMPDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(benzyloxy)phenyl]ethanone
• Synonyms: 4'-Benzyloxyacetophenone; 4'-Benzyloxyacetophenone; 1-[4-(Benzyloxy)phenyl]ethan-1-one; 4'-(Benzyloxy)acetophenone; 4-苄氧基苯乙酮

Database IDs

• CAS Number: 54696-05-8
• MDL Number: MFCD00017247
• Beilstein Number: 1912124
• PubChem SID: 160972716
• PubChem CID: 245226

CALCULATED PROPERTIES

• Acid pKa: 16.271011
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.097695
• LogD (pH = 7.4): 3.097695
• Log P: 3.097695
• Molar Refractivity: 67.5366 cm^3
• Polarizability: 26.18597 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-92°C; 91-92°C

Safety Information

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

Product Information

• Purity: 98%