2,2',3,3',4,4',6-Heptachlorobiphenyl
[CAS 52663-71-5]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,2',3,3',4,4',6-Heptachlorobiphenyl
• Synonyms: 2,2',3,3',4,4',6-Heptachlorobiphenyl; 1,1'-Biphenyl, 2,2',3,3',4,4',6-Heptachloro-; 2,2',3,3',4,4',6-Heptachloro-1,1'-Biphenyl
• Molecular Formula: C₁₂H₃Cl₇
• Molecular Weight: 395.33
• CAS Registry Number: 52663-71-5
• SMILES: C2=C(C1=C(C=C(C(=C1Cl)Cl)Cl)Cl)C(=C(C(=C2)Cl)Cl)Cl
• InChI: 1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H
• InChIKey: TZMHVHLTPWKZCI-UHFFFAOYSA-N

Properties

• Density: 1.658g/cm³ (Cal.)
• Boiling point: 410.839°C at 760 mmHg (Cal.)
• Flash point: 200.877°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