2,2',3,4,4',5',6-Heptachlorobiphenyl
[CAS# 52663-69-1]

Identification

• Classification: Analytical chemistry >> Food safety >> Dioxins, polychlorinated biphenyls, furans
• Name: 2,2',3,4,4',5',6-Heptachlorobiphenyl
• Synonyms: 1,1'-Biphenyl, 2,2',3,4,4',5',6-Heptachloro-; 2,2',3,4,4',5',6-Heptachlorobiphenyl; 2,2',3,4,4',5',6-Heptachloro-1,1'-Biphenyl
• Molecular Formula: C₁₂H₃Cl₇
• Molecular Weight: 395.33
• CAS Registry Number: 52663-69-1
• SMILES: C2=C(C1=C(C=C(C(=C1Cl)Cl)Cl)Cl)C(=CC(=C2Cl)Cl)Cl
• InChI: 1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H
• InChIKey: KQBFUDNJKCZEDQ-UHFFFAOYSA-N

Properties

• Density: 1.658g/cm³ (Cal.)
• Boiling point: 407.204°C at 760 mmHg (Cal.)
• Flash point: 198.187°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