2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol

• ChemBase ID: 145353
• Molecular Formular: C15H12Cl4O2
• Molecular Mass: 366.06658
• Monoisotopic Mass: 363.95914034
• SMILES: CC(C)(c1cc(c(c(c1)Cl)O)Cl)c1cc(c(c(c1)Cl)O)Cl
• Canonical SMILES: CC(c1cc(Cl)c(c(c1)Cl)O)(c1cc(Cl)c(c(c1)Cl)O)C
• InChI: InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
• InChIKey: KYPYTERUKNKOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol
• IUPAC Traditional name: tetrachlorobisphenol A
• Synonyms: 4,4′-Isopropylidenebis(2,6-dichlorophenol); 4,4'-(1-Methylethylidene)bis[2,6-dichlorophenol; 2,2-Bis(3,5-dichloro-4-hydroxyphenyl)propane; 2,2-Bis(4-hydroxy-3,5-dichlorophenyl)propane; Tetrachlorodian; Tetrachlorobisphenol A; NSC 18248; NSC 67465; 四氯双酚 A

Database IDs

• CAS Number: 79-95-8
• EC Number: 201-237-4
• MDL Number: MFCD00002178
• PubChem SID: 162239559
• PubChem CID: 6619

CALCULATED PROPERTIES

• Acid pKa: 6.2723427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.3913417
• LogD (pH = 7.4): 4.7359853
• Log P: 6.461154
• Molar Refractivity: 98.4943 cm^3
• Polarizability: 34.232063 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 130-132°C; 134-136 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• RTECS: SL6250000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C[C6H2(Cl)2OH]2

DETAILS

Toronto Research Chemicals - T291360

The compound exhibitis antithyroid hormone activity like Bisphenol A and Tetrabromobisphenol A.

REFERENCES

• Van der Ven, L., et al.: Toxicology, 245, 76 (2005)
• Freyberger, A., et al.: Toxicol. Lett., 155, 1 (2005)
• Kitamura, S., et al.: Life Sci., 76, 1589 (2005)
• Sun, H., et al.: Food Chem. Toxicol., 44, 1916 (2005)