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5-chloro-2-(methylamino)benzonitrile
5-chloro-2-(methylamino)benzonitrile ID: AN-35651
CAS:85702-70-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(c(NC)cc1)C#N	3020902
FORMULA: C8H7ClN2
MASS: 166.6076
EXACT MASS: 166.0297759
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    4.0000     0.0000 
   N   3    4.3589     2.6458     0.0000 
   C   4    3.0000     1.0000     2.6458     0.0000 
   C   5    2.6458     1.7321     2.0000     1.0001     0.0000 
   C   6    2.6457     1.7320     3.6055     1.0000     1.7321     0.0000 
   C   7    1.7321     2.6458     2.6457     1.7321     1.0000     2.0000 
   C   8    1.7320     2.6457     4.0000     1.7320     2.0000     1.0000 
   C   9    1.0000     3.0000     3.6056     2.0000     1.7321     1.7320 
   C  10    4.5826     1.0000     3.6055     1.7320     2.6458     2.0000 
   C  11    3.4641     2.0000     1.0000     1.7321     1.0000     2.6458 
   H  12    3.1407     1.8396     4.0601     1.4157     2.2901     0.6200 
   H  13    4.3433     0.6201     2.2146     1.4158     1.8397     2.2901 
   H  14    1.8397     3.1408     2.6008     2.2901     1.4158     2.6200 
   H  15    1.8396     3.1407     4.6200     2.2900     2.6200     1.4158 
   H  16    4.1339     1.1766     3.8024     1.5200     2.5121     1.4956 
   H  17    5.0104     1.6199     4.2100     2.2900     3.2380     2.3716 
   H  18    5.0675     1.1766     3.5086     2.1114     2.9083     2.5558 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     1.0000     0.0000 
   C  10    3.4641     3.0000     3.6055     0.0000 
   C  11    1.7320     3.0000     2.6458     3.0000     0.0000 
   H  12    2.6200     1.4158     2.2900     1.7732     3.1408     0.0000 
   H  13    2.8292     3.1408     3.3533     1.4158     1.7732     2.4522 
   H  14    0.6200     2.2901     1.4158     4.0130     1.8397     3.2400 
   H  15    2.2901     0.6200     1.4157     3.3533     3.6200     1.6200 
   H  16    3.1995     2.4825     3.1879     0.6200     3.0634     1.1752 
   H  17    4.0130     3.3533     4.0601     0.6200     3.6200     2.0000 
   H  18    3.8121     3.5505     4.0750     0.6200     3.0634     2.3825 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.2380     0.0000 
   H  15    3.6739     2.8059     0.0000 
   H  16    1.7478     3.7870     2.7824     0.0000 
   H  17    2.0033     4.5801     3.6200     0.8768     0.0000 
   H  18    1.3126     4.3170     3.9390     1.2399     0.8768     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0835011109
   N   2   -0.3459111877
   N   3   -0.1908082069
   C   4    0.0445488819
   C   5    0.0739024634
   C   6   -0.0382277380
   C   7   -0.0242016094
   C   8   -0.0415718289
   C   9    0.0423080004
   C  10   -0.0023862089
   C  11    0.1010480137
   H  12    0.0636761331
   H  13    0.1457757879
   H  14    0.0645467777
   H  15    0.0632648806
   H  16    0.0425123173
   H  17    0.0425123173
   H  18    0.0425123173


BOND ANGLES
   4    2   10  Car  Npl   C3    120.001
   4    2   13  Car  Npl   HC    119.997
  10    2   13   C3  Npl   HC    120.002
   2    4    5  Npl  Car  Car    119.998
   2    4    6  Npl  Car  Car    120.001
   5    4    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    119.998
   4    5   11  Car  Car   C1    120.001
   7    5   11  Car  Car   C1    120.001
   4    6    8  Car  Car  Car    120.001
   4    6   12  Car  Car   HC    119.998
   8    6   12  Car  Car   HC    120.002
   5    7    9  Car  Car  Car    119.998
   5    7   14  Car  Car   HC    120.002
   9    7   14  Car  Car   HC    120.000
   6    8    9  Car  Car  Car    120.001
   6    8   15  Car  Car   HC    120.002
   9    8   15  Car  Car   HC    119.998
   1    9    7   Cl  Car  Car    119.998
   1    9    8   Cl  Car  Car    120.001
   7    9    8  Car  Car  Car    120.001
   2   10   16  Npl   C3   HC     90.001
   2   10   17  Npl   C3   HC    179.974
   2   10   18  Npl   C3   HC     89.999
  16   10   17   HC   C3   HC     90.000
  16   10   18   HC   C3   HC    179.974
  17   10   18   HC   C3   HC     90.000
   3   11    5   N1   C1  Car    179.974


TORSION ANGLES
  10    2    4    5    179.974
  10    2    4    6      0.026
  13    2    4    5      0.026
  13    2    4    6    179.974
   4    2   10   16      0.026
   4    2   10   17    179.974
   4    2   10   18    179.974
  13    2   10   16    179.974
  13    2   10   17      0.026
  13    2   10   18      0.026
   2    4    5    7    179.974
   2    4    5   11      0.026
   6    4    5    7      0.026
   6    4    5   11    179.974
   2    4    6    8    179.974
   2    4    6   12      0.026
   5    4    6    8      0.026
   5    4    6   12    179.974
   4    5    7    9      0.026
   4    5    7   14    179.974
  11    5    7    9    179.974
  11    5    7   14      0.026
   4    5   11    3    180.000
   7    5   11    3    180.000
   4    6    8    9      0.026
   4    6    8   15    179.974
  12    6    8    9    179.974
  12    6    8   15      0.026
   5    7    9    1    179.974
   5    7    9    8      0.026
  14    7    9    1      0.026
  14    7    9    8    179.974
   6    8    9    1    179.974
   6    8    9    7      0.026
  15    8    9    1      0.026
  15    8    9    7    179.974