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CHLORANIL 2,3,5,6-tetrachlorobenzo-1,4-quinone
CHLORANIL
2,3,5,6-tetrachlorobenzo-1,4-quinone ID: BBC/346
CAS:118-75-2
Supplier:Aronis

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SMILES:C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl	
FORMULA: C6Cl4O2
MASS: 245.8750
EXACT MASS: 243.8652400
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3292     0.0000 
   C   3    2.6528     2.2958     0.0000 
   C   4    2.2958     2.6528     1.3292     0.0000 
   C   5    2.2999     1.3272     1.3235     2.2978     0.0000 
   C   6    1.3313     2.3071     2.3050     1.3277     2.6625     0.0000 
   O   7    2.3071     3.5222     3.5209     2.3050     3.9917     1.3292 
   O   8    3.5104     2.2962     2.2941     3.5090     1.3250     3.9875 
  Cl   9    3.5122     3.9815     2.2983     1.3287     3.5089     2.3000 
  Cl  10    3.9878     3.5146     1.3350     2.3092     2.3000     3.5247 
  Cl  11    2.3071     1.3313     3.5105     3.9842     2.3000     3.5247 
  Cl  12    1.3287     2.2983     3.9815     3.5122     3.5117     2.3042 

              O   7      O   8     Cl   9     Cl  10     Cl  11     Cl  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    5.3167     0.0000 
  Cl   9    2.6627     4.5925     0.0000 
  Cl  10    4.6141     2.6502     2.6583     0.0000 
  Cl  11    4.6141     2.6502     5.3129     4.6000     0.0000 
  Cl  12    2.6664     4.5946     4.6042     5.3165     2.6583     0.0000 




ATOMIC CHARGES
   C   1    0.1110370612
   C   2    0.1110370612
   C   3    0.1110370612
   C   4    0.1110370612
   C   5    0.2183954206
   C   6    0.2183954206
   O   7   -0.2847001721
   O   8   -0.2847001721
  Cl   9   -0.0778846855
  Cl  10   -0.0778846855
  Cl  11   -0.0778846855
  Cl  12   -0.0778846855


BOND ANGLES
   2    1    6   C2   C2   C2    120.255
   2    1   12   C2   C2   Cl    119.698
   6    1   12   C2   C2   Cl    120.046
   1    2    5   C2   C2   C2    119.946
   1    2   11   C2   C2   Cl    120.255
   5    2   11   C2   C2   Cl    119.799
   4    3   10   C2   C2   Cl    120.164
   4    3    5   C2   C2   C2    120.036
   5    3   10   C2   C2   Cl    119.799
   3    4    6   C2   C2   C2    120.347
   3    4    9   C2   C2   Cl    119.698
   6    4    9   C2   C2   Cl    119.955
   2    5    8   C2   C2   O2    119.946
   2    5    3   C2   C2   C2    120.018
   3    5    8   C2   C2   O2    120.036
   1    6    4   C2   C2   C2    119.398
   4    6    7   C2   C2   O2    120.347
   1    6    7   C2   C2   O2    120.255


TORSION ANGLES
   5    2    1    6      0.026
   5    2    1   12    179.974
  11    2    1    6    179.974
  11    2    1   12      0.026
  10    3    4    6    179.974
  10    3    4    9      0.026
   5    3    4    6      0.026
   5    3    4    9    179.974
   3    4    6    1      0.026
   3    4    6    7    179.974
   9    4    6    1    179.974
   9    4    6    7      0.026
   8    5    2    1    179.974
   8    5    2   11      0.026
   3    5    2    1      0.026
   3    5    2   11    179.974
   4    6    1    2      0.026
   4    6    1   12    179.974
   7    6    1    2    179.974
   7    6    1   12      0.026
   2    5    3    4      0.026
   2    5    3   10    179.974
   8    5    3    4    179.974
   8    5    3   10      0.026