2-(4-hydroxyphenyl)-1,2-diphenylethan-1-one

• ChemBase ID: 171077
• Molecular Formular: C20H16O2
• Molecular Mass: 288.33984
• Monoisotopic Mass: 288.11502975
• SMILES: c1cc(ccc1C(C(=O)c1ccccc1)c1ccccc1)O
• Canonical SMILES: Oc1ccc(cc1)C(C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16O2/c21-18-13-11-16(12-14-18)19(15-7-3-1-4-8-15)20(22)17-9-5-2-6-10-17/h1-14,19,21H
• InChIKey: NYNQPHLKQQWYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-1,2-diphenylethan-1-one
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-1,2-diphenylethanone
• Synonyms: 2-(4-Hydroxyphenyl)-1,2-diphenyl-ethanone; 2-(p-Hydroxyphenyl)-2-phenyl-acetophenone

Database IDs

• CAS Number: 5543-98-6
• PubChem SID: 164226987
• PubChem CID: 13149523

CALCULATED PROPERTIES

• Acid pKa: 9.489864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.738414
• LogD (pH = 7.4): 4.7349615
• Log P: 4.738458
• Molar Refractivity: 87.8331 cm^3
• Polarizability: 33.894634 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Tan Powder

DETAILS

Toronto Research Chemicals - H949410

Photoinitiator in the curing of hexanediol diacrylate. Intermediate in the preparation of clomiphene and tamoxifen analogs.

REFERENCES

• Stanciuc, O. & Balaban, A.; J. Pharm. Sci. 82, 927 (1993)