1,2,3,4,5,6,7,8,9,10,11,12,13,13,14,14-hexadecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenylene(80789-64-6) IR2

Product Name1,2,3,4,5,6,7,8,9,10,11,12,13,13,14,14-hexadecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenylene

CAS 80789-64-6

Molecular FormulaC20H4Cl16

Molecular Weight811.49

InChIInChI=1S/C20H4Cl16/c21-7-1-2(8(22)10(24)9(7)23)4-6(18(32)14(28)12(26)16(4,30)20(18,35)36)5-3(1)15(29)11(25)13(27)17(5,31)19(15,33)34/h3-6H

InChIKey TYLICGTWUJQTQZ-UHFFFAOYSA-N

SmilesC12(Cl)C(Cl)(Cl)C(Cl)(C3C1C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1C3C3(Cl)C(Cl)(Cl)C1(Cl)C(Cl)=C3Cl)C(Cl)=C2Cl

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IR1

IR2

Mass

MS-NW-9201          
1,2,3,4-tetrachloronaphthalene-bis(hexachlorocyclopentadiene) adduct
C20H4Cl16           (Mass of molecular ion:    804)

   Source Temperature: 220 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      60.0       1.2
      95.0       2.5
      97.0       2.1
      98.0       1.3
     117.0       2.2
     117.5       1.0
     118.5       1.6
     119.0       2.3
     119.5       1.0
     123.0       1.2
     130.0       2.8
     132.0       2.8
     133.0       1.5
     141.0       3.1
     143.0       3.1
     145.0       1.1
     159.0       1.8
     165.0       2.4
     167.0       2.5
     194.0       9.0
     195.0       1.5
     196.0       5.8
     198.0       1.0
     228.0       1.1
     229.0       5.6
     230.0       4.8
     231.0       5.6
     232.0       4.1
     233.0       2.1
     234.0       1.4
     235.0      17.3
     236.0       1.2
     237.0      27.4
     238.0       1.8
     239.0      17.8
     240.0       1.2
     241.0       5.8
     243.0       1.0
     264.0      78.6
     265.0       8.9
     266.0     100.0
     267.0      11.0
     268.0      47.7
     269.0       5.3
     270.0      12.6
     271.0       1.2
     272.0       5.9
     274.0       4.2
     276.0       1.9
     356.0       2.4
     358.0       2.4
     359.0       1.3
     360.0       1.1
     361.0       1.7
     363.0       1.0
     395.0       1.4
     397.0       1.1
     431.0       1.3
     433.0       1.2

KBr disc

nujol mull

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