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

• ChemBase ID: 119073
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: C(=O)(C(c1ccccc1)CC)c1ccc(cc1)O
• Canonical SMILES: CCC(C(=O)c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C16H16O2/c1-2-15(12-6-4-3-5-7-12)16(18)13-8-10-14(17)11-9-13/h3-11,15,17H,2H2,1H3
• InChIKey: YOUWVLSTAZVPHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-2-phenylbutan-1-one
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-2-phenylbutan-1-one
• Synonyms: 1-(4-hydroxyphenyl)-2-phenylbutan-1-one; 4-Hydroxy-2'-phenylbutyrophenone; NSC 18751; 1-(4-Hydroxyphenyl)-2-phenyl-1-butanone

Database IDs

• CAS Number: 6966-21-8
• PubChem SID: 162107514
• PubChem CID: 227278

CALCULATED PROPERTIES

• Acid pKa: 7.7526455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0468183
• LogD (pH = 7.4): 3.8909445
• Log P: 4.049223
• Molar Refractivity: 72.3391 cm^3
• Polarizability: 27.959974 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DIchloromethane
• Apperance: Solid

DETAILS

Toronto Research Chemicals - H949415

An intermediate for the synthesis of Tamoxifen