rel-(1R,4S,4aS,4bS,5S,8R,8aS,12bS)-1,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-methyl-1,4:5,8-dimethanotriphenylene

CAS Registry Number®

4605-91-8
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CAS Name

rel-(1R,4S,4aS,4bS,5S,8R,8aS,12bS)-1,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-methyl-1,4:5,8-dimethanotriphenylene

Molecular Formula

C21H10Cl12

Molecular Mass

687.74

Cite this Page

rel-(1R,4S,4aS,4bS,5S,8R,8aS,12bS)-1,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-methyl-1,4:5,8-dimethanotriphenylene.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=4605-91-8 (retrieved 2024-04-29) (CAS RN: 4605-91-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    154-156 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1/C21H10Cl12/c1-5-2-3-6-7(4-5)9-11(19(29)15(25)13(23)17(9,27)21(19,32)33)10-8(6)16(26)12(22)14(24)18(10,28)20(16,30)31/h2-4,8-11H,1H3/t8-,9-,10-,11-,16-,17-,18+,19+/s2

InChIKey

InChIKey=IBGAOSYQYASNKV-JJVVDHEUNA-N

SMILES

Cl[C@@]12[C@@]3([C@@]4([C@](C=5C([C@@]3([C@@](Cl)(C1(Cl)Cl)C(Cl)=C2Cl)[H])=CC=C(C)C5)([C@@]6(Cl)[C@@](Cl)(Cl)[C@]4(Cl)C(Cl)=C6Cl)[H])[H])[H]

Canonical SMILES

ClC1=C(Cl)C2(Cl)C3C(C4=CC=C(C=C4C5C3C6(Cl)C(Cl)=C(Cl)C5(Cl)C6(Cl)Cl)C)C1(Cl)C2(Cl)Cl

Other Names for this Substance

  • 1,4:5,8-Dimethanotriphenylene, 1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-methyl-, (1R,4S,4aS,4bS,5S,8R,8aS,12bS)-rel-
  • rel-(1R,4S,4aS,4bS,5S,8R,8aS,12bS)-1,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-10-methyl-1,4:5,8-dimethanotriphenylene

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