2-METHYLNAPHTHALENE-BIS(HEXACHLOROCYCLOPENTADIENE) ADDUCT(4605-91-8) IR1

Product Name2-METHYLNAPHTHALENE-BIS(HEXACHLOROCYCLOPENTADIENE) ADDUCT

Molecular FormulaC21H10Cl12

Molecular Weight687.74

InChIInChI=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+/s3

InChIKey IBGAOSYQYASNKV-CSTDLGQBNA-N

Smiles[C@]12(Cl)C(Cl)(Cl)[C@](Cl)([C@]3([H])[C@@]1([H])C1=C(C=C(C)C=C1)[C@]1([H])[C@@]3([H])[C@@]3(Cl)C(Cl)(Cl)[C@]1(Cl)C(Cl)=C3Cl)C(Cl)=C2Cl |&1:0,5,7,9,18,20,22,27,r|

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¹HNMR

IR1

IR2

Mass

MS-NW-8519          
2-methylnaphthalene-bis(hexachlorocyclopentadiene) adduct
C21H10Cl12          (Mass of molecular ion:    682)

   Source Temperature: 220 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

     115.0       2.4
     141.0      10.3
     142.0     100.0
     143.0      12.0
     237.0       1.0
     414.0       1.4
     416.0       1.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₂₁ H₁₀ Cl₁₂	0.046 g : 0.5 ml CDCl₃
2-methylnaphthalene-bis(hexachlorocyclopentadiene) adduct

    Assign.     Shift(ppm)

      A             7.57
      B             7.51
      C             7.08
      D             3.93
      E             3.52
      F             2.343

     Hz     ppm     Int.

    683.31   7.630    157
    674.94   7.537    260
    673.50   7.521    217
    672.94   7.514    226
    672.56   7.510    221
    672.19   7.506    225
    638.56   7.130    118
    638.19   7.126    117
    637.75   7.121    115
    636.88   7.112    119
    630.69   7.043     90
    630.25   7.038     89
    629.38   7.028     84
    629.06   7.024     89
    357.88   3.996    172
    357.44   3.992    166
    348.50   3.892    281
    319.56   3.569    249
    318.50   3.557    586
    309.63   3.458    357
    308.50   3.445    157
    209.94   2.345   1000

KBr disc

nujol mull

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