2-(4-hydroxyphenyl)-1-phenylbutan-1-one

• ChemBase ID: 171078
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: Oc1ccc(cc1)C(C(=O)c1ccccc1)CC
• Canonical SMILES: CCC(C(=O)c1ccccc1)c1ccc(cc1)O
• InChI: InChI=1S/C16H16O2/c1-2-15(12-8-10-14(17)11-9-12)16(18)13-6-4-3-5-7-13/h3-11,15,17H,2H2,1H3
• InChIKey: FXJSXWBPLHSRGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-1-phenylbutan-1-one
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-1-phenylbutan-1-one
• Synonyms: 2-(4-Hydroxyphenyl)-1-phenyl-1-butanone

Database IDs

• CAS Number: 82413-28-3
• PubChem SID: 164226988
• PubChem CID: 13736384

CALCULATED PROPERTIES

• Acid pKa: 9.494619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.049179
• LogD (pH = 7.4): 4.0457644
• Log P: 4.049223
• Molar Refractivity: 72.3391 cm^3
• Polarizability: 27.960125 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H949420

An intermediate for the synthesis of Tamoxifen

REFERENCES

• Ruenitz, P.C., et al.: J. Med. Chem., 25, 1056 (1982)