1-[3-(benzyloxy)phenyl]ethan-1-one

• ChemBase ID: 87111
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O=C(c1cc(ccc1)OCc1ccccc1)C
• Canonical SMILES: CC(=O)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C15H14O2/c1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3
• InChIKey: FGQMEAWGAUALJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(benzyloxy)phenyl]ethanone
• Synonyms: 3'-(Benzyloxy)acetophenone; 1-[3-(Benzyloxy)phenyl]-1-oxoethane; 1-Acetyl-3-(benzyloxy)benzene; 1-[3-(Benzyloxy)phenyl]ethan-1-one; 1-[3-(benzyloxy)phenyl]ethanone; 1-(3-(Benzyloxy)phenyl)ethanone; 1-(3-Phenylmethoxyphenyl)ethanone; 1-[3-(Benzyloxy)phenyl]ethanone; NSC 159118; m-Benzyloxyacetophenone; 3-Benzyloxyacetophenone; 3'-Benzyloxyacetophenone; 3'-苯甲氧基苯乙酮

Database IDs

• CAS Number: 34068-01-4
• EC Number: 251-816-0
• MDL Number: MFCD00026221
• PubChem SID: 162074227
• PubChem CID: 98689

CALCULATED PROPERTIES

• Acid pKa: 15.9515505
• 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: 26.186588 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Liquid
• Hydrophobicity(logP): 3.569

Safety Information

• Storage Warning: Harmful
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%