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4-amino-3,5-dichloro-benzonitrile
4-amino-3,5-dichloro-benzonitrile ID: AN-11961
CAS:78473-00-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(N)c(Cl)cc(c1)C#N	522706
FORMULA: C7H4Cl2N2
MASS: 187.0261
EXACT MASS: 185.9751535
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    2.0000     2.0000     0.0000 
   N   4    4.3589     4.3589     5.0000     0.0000 
   C   5    1.7320     1.7321     1.0000     4.0000     0.0000 
   C   6    1.0000     2.6458     1.7320     3.6055     1.0000     0.0000 
   C   7    2.6458     1.0000     1.7321     3.6056     1.0001     1.7321 
   C   8    2.6457     2.6458     3.0000     2.0000     2.0000     1.7320 
   C   9    1.7320     3.0000     2.6457     2.6457     1.7320     1.0000 
   C  10    3.0000     1.7320     2.6458     2.6458     1.7321     2.0000 
   C  11    3.4641     3.4641     4.0000     1.0000     3.0000     2.6457 
   H  12    1.8397     3.6200     3.1407     2.6008     2.2900     1.4158 
   H  13    3.6200     1.8397     3.1408     2.6009     2.2901     2.6200 
   H  14    2.6200     1.7732     0.6201     5.3371     1.4158     2.2901 
   H  15    1.7732     2.6200     0.6200     5.3371     1.4158     1.8397 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     1.0001     1.7321     0.0000 
   C  11    2.6458     1.0000     1.7320     1.7321     0.0000 
   H  12    2.6200     1.4157     0.6200     2.2901     1.8396     0.0000 
   H  13    1.4158     1.4158     2.2901     0.6200     1.8397     2.8059 
   H  14    1.8397     3.3533     3.1408     2.8292     4.3433     3.6739 
   H  15    2.2901     3.3533     2.8292     3.1408     4.3433     3.2380 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    3.2380     0.0000 
   H  15    3.6739     1.0739     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0815535577
  Cl   2   -0.0815535577
   N   3   -0.3557094621
   N   4   -0.1908680340
   C   5    0.0617399804
   C   6    0.0641956382
   C   7    0.0641956382
   C   8    0.0546472907
   C   9   -0.0241190364
   C  10   -0.0241190364
   C  11    0.0992449030
   H  12    0.0645477993
   H  13    0.0645477993
   H  14    0.1424018175
   H  15    0.1424018175


BOND ANGLES
   5    3   14  Car  Npl   HC    119.997
   5    3   15  Car  Npl   HC    120.002
  14    3   15   HC  Npl   HC    120.001
   3    5    6  Npl  Car  Car    120.001
   3    5    7  Npl  Car  Car    119.998
   6    5    7  Car  Car  Car    120.001
   1    6    5   Cl  Car  Car    119.999
   1    6    9   Cl  Car  Car    120.001
   5    6    9  Car  Car  Car    120.001
   2    7    5   Cl  Car  Car    120.001
   2    7   10   Cl  Car  Car    120.001
   5    7   10  Car  Car  Car    119.998
   9    8   10  Car  Car  Car    120.001
   9    8   11  Car  Car   C1    120.001
  10    8   11  Car  Car   C1    119.998
   6    9    8  Car  Car  Car    120.001
   6    9   12  Car  Car   HC    120.002
   8    9   12  Car  Car   HC    119.998
   7   10    8  Car  Car  Car    119.998
   7   10   13  Car  Car   HC    120.002
   8   10   13  Car  Car   HC    120.000
   4   11    8   N1   C1  Car    179.974


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