1-[2-(benzyloxy)phenyl]ethan-1-one

• ChemBase ID: 9408
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1ccc(c(c1)C(=O)C)OCc1ccccc1
• Canonical SMILES: CC(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C15H14O2/c1-12(16)14-9-5-6-10-15(14)17-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
• InChIKey: ZJABPUSDYOXUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]ethanone
• Synonyms: 2'-(Benzyloxy)acetophenone; 1-Acetyl-2-(benzyloxy)benzene; 1-[2-(Benzyloxy)phenyl]ethan-1-one; 2'-Benzyloxyacetophenone; 1-(2-(Benzyloxy)phenyl)ethanone; 1-[2-(benzyloxy)phenyl]ethanone

Database IDs

• CAS Number: 31165-67-0
• MDL Number: MFCD00017240
• PubChem SID: 160972715
• PubChem CID: 520513

CALCULATED PROPERTIES

• Acid pKa: 15.617917
• 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: 26.188599 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C
• Hydrophobicity(logP): 3.569

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%