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

• ChemBase ID: 164098
• Molecular Formular: C15H15ClO2
• Molecular Mass: 262.7314
• Monoisotopic Mass: 262.0760574
• SMILES: c1c(ccc(c1)C(c1ccc(c(c1)Cl)O)(C)C)O
• Canonical SMILES: Oc1ccc(cc1)C(c1ccc(c(c1)Cl)O)(C)C
• InChI: InChI=1S/C15H15ClO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3
• InChIKey: XLRAFMYRFQJARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
• IUPAC Traditional name: 2-chloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
• Synonyms: 2-Chloro-4-[1-(4-hydroxyphenyl)-1-methylethyl]phenol; 2-Chloro-4,4'-isopropylidenediphenol; Chlorobisphenol A; 3-Chlorobisphenol A

Database IDs

• CAS Number: 74192-35-1
• PubChem SID: 162258233
• PubChem CID: 20161169

CALCULATED PROPERTIES

• Acid pKa: 8.046908
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.6477976
• LogD (pH = 7.4): 4.5612135
• Log P: 4.64902
• Molar Refractivity: 84.0799 cm^3
• Polarizability: 28.452509 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - C364580

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)