2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]phenol

• ChemBase ID: 167049
• Molecular Formular: C15H14Cl2O2
• Molecular Mass: 297.17646
• Monoisotopic Mass: 296.03708505
• SMILES: c1(c(ccc(c1)C(c1ccc(c(c1)Cl)O)(C)C)O)Cl
• Canonical SMILES: Oc1ccc(cc1Cl)C(c1ccc(c(c1)Cl)O)(C)C
• InChI: InChI=1S/C15H14Cl2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3
• InChIKey: XBQRPFBBTWXIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]phenol
• IUPAC Traditional name: 2-chloro-4-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]phenol
• Synonyms: 4,4'-(1-Methylethylidene)bis[2-chlorophenol]; 2,2-Bis(3-chloro-4-hydroxyphenyl)propane; 2,2-Di(4-hydroxy-3-chlorophenyl)propane; 2,2'-Dichlorobisphenol A; 3,3'-Dichlorodian; NSC 18247; 3,3'-Dichlorobisphenol A; 2,6-Dichloro-4-[1-(3-chloro-4-hydroxyphenyl)-1-methylethyl]phenol; Trichlorobisphenol A; 3,3',5-Trichlorobisphenol A

Database IDs

• CAS Number: 79-98-1; 40346-55-2
• PubChem SID: 162261182
• PubChem CID: 66238

CALCULATED PROPERTIES

• Acid pKa: 7.7473946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.250628
• LogD (pH = 7.4): 5.0785236
• Log P: 5.2530646
• Molar Refractivity: 88.8847 cm^3
• Polarizability: 30.35212 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Light Beige Solid
• Melting Point: 68-70°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T774100

A chlorinated derivative of Bisphenol A with estrogenic activity.

Toronto Research Chemicals - D433550

A chlorinated derivative of Bisphenol A with estrogenic activity.

REFERENCES

• Klinge, C., et al.: J. Biol. Chem., 272, 31465 (1997)
• Yokota, H., et al.: Biochem. J., 340, 405 (1997)
• Zuo, J., et al.: Plant J., 24, 265 (1997)
• Elsby, R., et al.: J. Pharmacol. Exp. Ther., 297, 103 (1997)
• Klinge, C., et al.: J. Biol. Chem., 272, 31465 (1997)
• Yokota, H., et al.: Biochem. J., 340, 405 (1997)
• Zuo, J., et al.: Plant J., 24, 265 (1997)
• Elsby, R., et al.: J. Pharmacol. Exp. Ther., 297, 103 (1997)