4-(2-bromo-1,2-diphenylethenyl)phenol

• ChemBase ID: 162865
• Molecular Formular: C20H15BrO
• Molecular Mass: 351.2365
• Monoisotopic Mass: 350.0306271
• SMILES: c1cc(ccc1O)/C(=C(\c1ccccc1)/Br)/c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)/C(=C(\c1ccccc1)/Br)/c1ccccc1
• InChI: InChI=1S/C20H15BrO/c21-20(17-9-5-2-6-10-17)19(15-7-3-1-4-8-15)16-11-13-18(22)14-12-16/h1-14,22H
• InChIKey: XUBABWJOIJRXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromo-1,2-diphenylethenyl)phenol
• IUPAC Traditional name: 4-(2-bromo-1,2-diphenylethenyl)phenol
• Synonyms: 4-(2-Bromo-1,2-diphenylethenyl)phenol; α'-Bromo-α-phenyl-4-stilbenol; (E,Z)-1-Bromo-1,2-diphenyl-2-(4-hydroxyphenyl)ethene

Database IDs

• CAS Number: 874504-11-7
• PubChem SID: 162257000
• PubChem CID: 3036725

CALCULATED PROPERTIES

• Acid pKa: 9.27258
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7614183
• LogD (pH = 7.4): 5.755741
• Log P: 5.7614913
• Molar Refractivity: 104.5806 cm^3
• Polarizability: 36.257008 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Brown Solid
• Melting Point: 138-142°C

DETAILS

Toronto Research Chemicals - B684200

A chemical with estrogenic properties.

REFERENCES

• Richardson Jr., A. et al.: J. Pharm. Sci. 65(10)
• 1545-1547 (1976)