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4-Cyanophenylacetonitrile
4-Cyanophenylacetonitrile ID: API-42727
CAS:876-31-3
Supplier:APIchem

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SMILES:N#CCc1ccc(cc1)C#N	ChemMol.com
FORMULA: C9H6N2
MASS: 142.1573
EXACT MASS: 142.0530982
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    6.2450     0.0000 
   C   3    2.6458     4.0000     0.0000 
   C   4    3.6056     3.6055     1.0000     0.0000 
   C   5    2.6458     3.6055     1.0000     1.7320     0.0000 
   C   6    2.0000     5.0000     1.0000     1.7320     1.7320     0.0000 
   C   7    4.3589     2.6457     1.7320     1.0000     2.0000     2.6457 
   C   8    3.6056     2.6457     1.7320     2.0000     1.0000     2.6457 
   C   9    4.3589     2.0000     2.0000     1.7320     1.7320     3.0000 
   C  10    1.0001     5.5678     1.7320     2.6457     2.0000     1.0000 
   C  11    5.2915     1.0000     3.0000     2.6457     2.6457     4.0000 
   H  12    3.8242     4.0601     1.4157     0.6200     2.2900     1.8396 
   H  13    2.2146     4.0601     1.4158     2.2901     0.6201     1.8397 
   H  14    1.9884     5.5866     1.5967     2.1829     2.3451     0.6200 
   H  15    2.5914     4.9303     1.0812     1.4155     2.0295     0.6200 
   H  16    4.9340     2.6008     2.2900     1.4158     2.6199     3.1407 
   H  17    3.8242     2.6009     2.2901     2.6200     1.4158     3.1408 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    3.4641     3.0000     3.6055     0.0000 
   C  11    1.7320     1.7320     1.0000     4.5826     0.0000 
   H  12    1.4158     2.6199     2.2900     2.8291     3.1407     0.0000 
   H  13    2.6200     1.4158     2.2901     1.7733     3.1408     2.8059 
   H  14    3.1512     3.2657     3.5889     1.0812     4.5875     2.1355 
   H  15    2.4059     2.8113     2.9561     1.5968     3.9399     1.3413 
   H  16    0.6200     2.2900     1.4157     4.0130     1.8396     1.6200 
   H  17    2.2901     0.6201     1.4158     3.3533     1.8397     3.2400 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.3980     0.0000 
   H  15    2.2860     0.7971     0.0000 
   H  16    3.2400     3.5955     2.8161     0.0000 
   H  17    1.6200     3.7574     3.3700     2.8059     0.0000 



ATOMIC CHARGES
   N   1   -0.1962251831
   N   2   -0.1908691522
   C   3   -0.0335408735
   C   4   -0.0563907661
   C   5   -0.0563907661
   C   6    0.0598058967
   C   7   -0.0440657807
   C   8   -0.0440657807
   C   9    0.0517922831
   C  10    0.0671840501
   C  11    0.0991535686
   H  12    0.0620952110
   H  13    0.0620952110
   H  14    0.0466691389
   H  15    0.0466691389
   H  16    0.0630419020
   H  17    0.0630419020


BOND ANGLES
   4    3    5  Car  Car  Car    119.999
   4    3    6  Car  Car   C3    120.001
   5    3    6  Car  Car   C3    120.001
   3    4    7  Car  Car  Car    120.001
   3    4   12  Car  Car   HC    119.998
   7    4   12  Car  Car   HC    120.002
   3    5    8  Car  Car  Car    120.001
   3    5   13  Car  Car   HC    120.002
   8    5   13  Car  Car   HC    119.997
   3    6   10  Car   C3   C1    120.001
   3    6   14  Car   C3   HC    160.004
   3    6   15  Car   C3   HC     79.997
  10    6   14   C1   C3   HC     79.995
  10    6   15   C1   C3   HC    160.002
  14    6   15   HC   C3   HC     80.007
   4    7    9  Car  Car  Car    120.001
   4    7   16  Car  Car   HC    120.002
   9    7   16  Car  Car   HC    119.998
   5    8    9  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    119.997
   9    8   17  Car  Car   HC    120.002
   7    9    8  Car  Car  Car    119.999
   7    9   11  Car  Car   C1    120.001
   8    9   11  Car  Car   C1    120.001
   1   10    6   N1   C1   C3    179.974
   2   11    9   N1   C1  Car    179.974


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