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2,2',3,3',6,6'-Hexachlorobiphenyl
[CAS# 38411-22-2]

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Identification
Name 2,2',3,3',6,6'-Hexachlorobiphenyl
Synonyms 2,3,6,2',3',6'-Hexachlorobiphenyl; Brn 2294224; Pcb 136
Molecular Structure CAS#: 38411-22-2, 2,2',3,3',6,6'-Hexachlorobiphenyl
Molecular Formula C12H4Cl6
Molecular Weight 360.88
CAS Registry Number 38411-22-2
SMILES C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl
InChI 1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H
InChIKey FZFUUSROAHKTTF-UHFFFAOYSA-N
Properties
Density 1.594g/cm3 (Cal.)
Boiling point 371.171°C at 760 mmHg (Cal.)
Flash point 174.695°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
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