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

• ChemBase ID: 161877
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: c1(cccc(c1)C(=O)CC)OCc1ccccc1
• Canonical SMILES: CCC(=O)c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C16H16O2/c1-2-16(17)14-9-6-10-15(11-14)18-12-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3
• InChIKey: JSKCFWWAJLLROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(benzyloxy)phenyl]propan-1-one
• IUPAC Traditional name: 1-[3-(benzyloxy)phenyl]propan-1-one
• Synonyms: 1-[3-(Phenylmethoxy)phenyl]-1-propanone; m-(Benzyloxy)-propiophenone; 1-(3-Benzyloxyphenyl)-1-propanone; 3'-Benzyloxy Propiophenone

Database IDs

• CAS Number: 37951-47-6
• PubChem SID: 162256012
• PubChem CID: 18955597

CALCULATED PROPERTIES

• Acid pKa: 16.538433
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7982311
• LogD (pH = 7.4): 3.7982311
• Log P: 3.7982311
• Molar Refractivity: 72.1635 cm^3
• Polarizability: 28.032112 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B287785

An intermediate used in the production of various ectoparasiticides, drug metabolites and analgesic agents.

REFERENCES

• Rastogi, S., et al.: J. Med. Chem., 16, 797 (1973)
• Maguire, J., et al.: Drug Metab. Disposition, 9, 393 (1973)