2,2',3,4,5,5'-Hexachlorobiphenyl
[CAS# 52712-04-6]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,2',3,4,5,5'-Hexachlorobiphenyl
• Synonyms: 1,2,3-Triphenyl-1,3-Azaphospholidine; 1,3-Azaphospholidine, 1,2,3-Triphenyl-; 2,2',3,4,5,5'-Hexachlorobiphenyl
• Molecular Formula: C₁₂H₄Cl₆
• Molecular Weight: 360.88
• CAS Registry Number: 52712-04-6
• SMILES: C2=C(C1=CC(=CC=C1Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl
• InChI: 1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H
• InChIKey: UCLKLGIYGBLTSM-UHFFFAOYSA-N

Properties

• Density: 1.594g/cm³ (Cal.)
• Boiling point: 400.117°C at 760 mmHg (Cal.)
• Flash point: 196.118°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493