3,3',5,5'-Tetrabromo[1,1'-Biphenyl]-2,2'-Diol
[CAS# 21951-40-6]

Identification

• Name: 3,3',5,5'-Tetrabromo[1,1'-Biphenyl]-2,2'-Diol
• Synonyms: 2,4-Dichloro-6-(3,5-Dichloro-2-Hydroxy-Phenyl)Phenol; 3,3',5,5'-Tetrabromo(1,1'-Biphenyl)-2,2'-Diol
• Molecular Formula: C₁₂H₆Cl₄O₂
• Molecular Weight: 323.99
• CAS Registry Number: 21951-40-6
• EINECS: 244-679-3
• SMILES: C2=C(C1=C(O)C(=CC(=C1)Cl)Cl)C(=C(Cl)C=C2Cl)O
• InChI: 1S/C12H6Cl4O2/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4,17-18H
• InChIKey: NXBKBCZEXWIAML-UHFFFAOYSA-N

Properties

• Density: 1.625g/cm³ (Cal.)
• Boiling point: 406.159°C at 760 mmHg (Cal.)
• Flash point: 199.438°C (Cal.)

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370