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2,6-Dichloronicotinonitrile
2,6-Dichloronicotinonitrile ID: API-9389
CAS:40381-90-6
Supplier:APIchem

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SMILES:Clc1nc(Cl)ccc1C#N	ChemMol.com
FORMULA: C6H2Cl2N2
MASS: 172.9995
EXACT MASS: 171.9595034
INTERATOMIC DISTANCES

             Cl   1     Cl   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.4641     0.0000 
   N   3    1.7321     1.7320     0.0000 
   N   4    2.6457     5.0000     3.6056     0.0000 
   C   5    1.7320     3.0000     1.7321     2.0000     0.0000 
   C   6    2.6458     2.6457     2.0000     2.6458     1.0001     0.0000 
   C   7    3.0000     1.7320     1.7320     3.6055     1.7321     1.0000 
   C   8    1.0000     2.6458     1.0001     2.6457     1.0000     1.7321 
   C   9    2.6458     1.0000     1.0000     4.0000     2.0000     1.7320 
   C  10    2.0000     4.0000     2.6458     1.0000     1.0000     1.7321 
   H  11    3.1408     3.1407     2.6200     2.6009     1.4158     0.6200 
   H  12    3.6200     1.8397     2.2900     4.0601     2.2901     1.4157 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    2.6458     1.7320     3.0000     0.0000 
   H  11    1.4158     2.2901     2.2901     1.8397     0.0000 
   H  12    0.6200     2.6200     1.4158     3.1408     1.6199     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0606074795
  Cl   2   -0.0619698206
   N   3   -0.2225263304
   N   4   -0.1907731724
   C   5    0.0885906142
   C   6   -0.0385567779
   C   7   -0.0234866111
   C   8    0.1481551168
   C   9    0.1309695530
   C  10    0.1021853574
   H  11    0.0632183404
   H  12    0.0648012100


BOND ANGLES
   8    3    9  Car  Nar  Car    120.001
   6    5    8  Car  Car  Car    119.998
   6    5   10  Car  Car   C1    120.001
   8    5   10  Car  Car   C1    120.001
   5    6    7  Car  Car  Car    120.001
   5    6   11  Car  Car   HC    119.998
   7    6   11  Car  Car   HC    120.001
   6    7    9  Car  Car  Car    120.001
   6    7   12  Car  Car   HC    119.998
   9    7   12  Car  Car   HC    120.002
   1    8    3   Cl  Car  Nar    120.001
   1    8    5   Cl  Car  Car    120.001
   3    8    5  Nar  Car  Car    119.998
   2    9    3   Cl  Car  Nar    119.999
   2    9    7   Cl  Car  Car    120.001
   3    9    7  Nar  Car  Car    120.001
   4   10    5   N1   C1  Car    179.974


TORSION ANGLES
   9    3    8    1    179.974
   9    3    8    5      0.026
   8    3    9    2    179.974
   8    3    9    7      0.026
   8    5    6    7      0.026
   8    5    6   11    179.974
  10    5    6    7    179.974
  10    5    6   11      0.026
   6    5    8    1    179.974
   6    5    8    3      0.026
  10    5    8    1      0.026
  10    5    8    3    179.974
   6    5   10    4    180.000
   8    5   10    4    180.000
   5    6    7    9      0.026
   5    6    7   12    179.974
  11    6    7    9    179.974
  11    6    7   12      0.026
   6    7    9    2    179.974
   6    7    9    3      0.026
  12    7    9    2      0.026
  12    7    9    3    179.974