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2,3,4,5-Tetrachloronitrobenzene
2,3,4,5-Tetrachloronitrobenzene ID: API-42744
CAS:879-39-0
Supplier:APIchem

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SMILES:Clc1c([N+](=O)[O-])cc(Cl)c(Cl)c1Cl	ChemMol.com
FORMULA: C6HCl4NO2
MASS: 260.8896
EXACT MASS: 258.8761390
INTERATOMIC DISTANCES

             Cl   1     Cl   2     Cl   3     Cl   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    2.0000     0.0000 
  Cl   3    4.0000     3.4641     0.0000 
  Cl   4    3.4641     2.0000     2.0000     0.0000 
   O   5    3.0000     4.3589     3.6055     4.5826     0.0000 
   O   6    1.7320     3.6055     4.3589     4.5826     1.7321     0.0000 
   N   7    2.0000     3.4641     3.4641     4.0000     1.0001     1.0000 
   C   8    1.7320     2.6457     2.6458     3.0000     1.7321     1.7320 
   C   9    1.0000     1.7320     3.0000     2.6457     2.6458     2.0000 
   C  10    2.6458     3.0000     1.7320     2.6458     2.0000     2.6458 
   C  11    1.7320     1.0000     2.6458     1.7320     3.4641     3.0000 
   C  12    3.0000     2.6458     1.0000     1.7321     3.0000     3.4641 
   C  13    2.6457     1.7320     1.7321     1.0000     3.6056     3.6055 
   H  14    3.1408     3.6200     1.8397     3.1408     1.7732     2.8292 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.7321     1.0001     1.7321     0.0000 
   C  11    2.6457     1.7320     1.0000     2.0000     0.0000 
   C  12    2.6458     1.7321     2.0000     1.0000     1.7321     0.0000 
   C  13    3.0000     2.0000     1.7320     1.7321     1.0000     1.0001 
   H  14    1.8397     1.4158     2.2901     0.6200     2.6200     1.4158 

              C  13      H  14
              ----------------------
   C  13    0.0000 
   H  14    2.2901     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0749367968
  Cl   2   -0.0802459680
  Cl   3   -0.0817656492
  Cl   4   -0.0804694838
   O   5   -0.5760003769
   O   6    0.0414897982
   N   7    0.0812186413
   C   8    0.2941546629
   C   9    0.1375111784
   C  10    0.0369170451
   C  11    0.0855132578
   C  12    0.0671692329
   C  13    0.0793537775
   H  14    0.0700906806


BOND ANGLES
   5    7    6   O-  Ntr   O2    120.001
   5    7    8   O-  Ntr  Car    119.998
   6    7    8   O2  Ntr  Car    120.001
   7    8    9  Ntr  Car  Car    120.001
   7    8   10  Ntr  Car  Car    119.998
   9    8   10  Car  Car  Car    120.001
   1    9    8   Cl  Car  Car    119.999
   1    9   11   Cl  Car  Car    120.001
   8    9   11  Car  Car  Car    120.001
   8   10   12  Car  Car  Car    119.998
   8   10   14  Car  Car   HC    120.000
  12   10   14  Car  Car   HC    120.002
   2   11    9   Cl  Car  Car    120.001
   2   11   13   Cl  Car  Car    119.999
   9   11   13  Car  Car  Car    120.001
   3   12   10   Cl  Car  Car    120.001
   3   12   13   Cl  Car  Car    120.001
  10   12   13  Car  Car  Car    119.998
   4   13   11   Cl  Car  Car    120.001
   4   13   12   Cl  Car  Car    119.998
  11   13   12  Car  Car  Car    120.001


TORSION ANGLES
   5    7    8    9    179.974
   5    7    8   10      0.026
   6    7    8    9      0.026
   6    7    8   10    179.974
   7    8    9    1      0.026
   7    8    9   11    179.974
  10    8    9    1    179.974
  10    8    9   11      0.026
   7    8   10   12    179.974
   7    8   10   14      0.026
   9    8   10   12      0.026
   9    8   10   14    179.974
   1    9   11    2      0.026
   1    9   11   13    179.974
   8    9   11    2    179.974
   8    9   11   13      0.026
   8   10   12    3    179.974
   8   10   12   13      0.026
  14   10   12    3      0.026
  14   10   12   13    179.974
   2   11   13    4      0.026
   2   11   13   12    179.974
   9   11   13    4    179.974
   9   11   13   12      0.026
   3   12   13    4      0.026
   3   12   13   11    179.974
  10   12   13    4    179.974
  10   12   13   11      0.026