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

• ChemBase ID: 162316
• Molecular Formular: C26H20O3
• Molecular Mass: 380.4352
• Monoisotopic Mass: 380.1412445
• SMILES: c1cc(ccc1C(C(=O)c1ccccc1)(c1ccc(cc1)O)c1ccccc1)O
• Canonical SMILES: Oc1ccc(cc1)C(C(=O)c1ccccc1)(c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C26H20O3/c27-23-15-11-21(12-16-23)26(20-9-5-2-6-10-20,22-13-17-24(28)18-14-22)25(29)19-7-3-1-4-8-19/h1-18,27-28H
• InChIKey: PAZGBOSFURUZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis(4-hydroxyphenyl)-1,2-diphenylethan-1-one
• IUPAC Traditional name: 2,2-bis(4-hydroxyphenyl)-1,2-diphenylethanone
• Synonyms: 2,2-Bis(p-hydroxyphenyl)-2-phenylacetophenone; 2,2-Bis(4-hydroxyphenyl)-1,2-diphenylethanone

Database IDs

• CAS Number: 23916-51-0
• PubChem SID: 162256451
• PubChem CID: 71314081

CALCULATED PROPERTIES

• Acid pKa: 9.180492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.124621
• LogD (pH = 7.4): 6.1175833
• Log P: 6.124711
• Molar Refractivity: 115.2881 cm^3
• Polarizability: 44.083942 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Foam

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B447265

Intermediate in the preparation of Clomiphene (C587025) impurity. Used in the preparation of polyesters and polyethers.

REFERENCES

• Watanabe, S. et al.; J. Polym. Sci. 36, 2229 (1998)