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tetralin-1-carbonitrile
tetralin-1-carbonitrile ID: AN-40172
CAS:56536-96-0
Supplier:AN PharmaTech Co Ltd

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SMILES:N#CC1CCCc2c1cccc2	10953780
FORMULA: C11H11N
MASS: 157.2117
EXACT MASS: 157.0891494
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.6457     0.0000 
   C   3    2.0000     1.0000     0.0000 
   C   4    3.6055     1.0000     1.7320     0.0000 
   C   5    4.0000     1.7320     2.0000     1.0000     0.0000 
   C   6    2.6457     1.7320     1.0000     2.0000     1.7320     0.0000 
   C   7    3.6055     2.0000     1.7320     1.7320     1.0000     1.0000 
   C   8    2.6382     2.6799     1.7603     3.0416     2.6903     1.0417 
   C   9    4.4018     3.0415     2.6902     2.6799     1.7603     1.7760 
   C  10    1.0000     1.7320     1.0000     2.6457     3.0000     1.7320 
   C  11    3.6407     3.5322     2.7088     3.6767     3.0694     1.8002 
   C  12    4.4163     3.6767     3.0694     3.5322     2.7088     2.0694 
   H  13    2.9967     0.6200     1.5967     1.0813     2.0296     2.3451 
   H  14    2.1997     0.6200     1.0812     1.5967     2.3451     2.0294 
   H  15    1.7733     1.6200     0.6201     2.2901     2.3716     0.8743 
   H  16    4.2225     1.5967     2.3451     0.6200     1.0812     2.5067 
   H  17    3.6997     1.0812     2.0295     0.6200     1.5968     2.5068 
   H  18    4.4926     2.3451     2.5068     1.5968     0.6200     2.0295 
   H  19    4.4926     2.0295     2.5068     1.0812     0.6199     2.3450 
   H  20    2.2096     2.8621     1.8711     3.3913     3.1812     1.4559 
   H  21    4.9737     3.3912     3.1811     2.8620     1.8710     2.3300 
   H  22    3.8662     4.0814     3.2062     4.2806     3.6893     2.3594 
   H  23    4.9943     4.2806     3.6893     4.0814     3.2062     2.6893 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7761     0.0000 
   C   9    1.0416     2.0693     0.0000 
   C  10    2.6457     2.0073     3.5080     0.0000 
   C  11    2.0694     1.0417     1.8001     3.0490     0.0000 
   C  12    1.8002     1.8002     1.0416     3.6691     1.0416     0.0000 
   H  13    2.5068     3.2997     3.5372     2.1828     4.1447     4.2422 
   H  14    2.5067     2.8384     3.5407     1.4155     3.7860     4.0730 
   H  15    1.8397     1.2536     2.6444     0.8743     2.2707     2.8080 
   H  16    2.0294     3.5408     2.8384     3.2657     4.0730     3.7860 
   H  17    2.3451     3.5372     3.2997     2.8113     4.2421     4.1447 
   H  18    1.0812     2.8551     1.4308     3.4977     3.0207     2.4601 
   H  19    1.5967     3.3102     2.2029     3.4977     3.6571     3.2097 
   H  20    2.3301     0.6200     2.6893     1.7865     1.4560     2.3594 
   H  21    1.4559     2.6893     0.6200     4.0532     2.3593     1.4559 
   H  22    2.6893     1.4559     2.3593     3.4079     0.6200     1.4558 
   H  23    2.3594     2.3594     1.4558     4.2751     1.4558     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7970     0.0000 
   H  15    2.2128     1.6309     0.0000 
   H  16    1.5279     2.1652     2.8867     0.0000 
   H  17    0.7847     1.5278     2.6367     0.7971     0.0000 
   H  18    2.6464     2.9532     2.7883     1.5278     2.1653     0.0000 
   H  19    2.1562     2.6462     2.9378     0.7846     1.5278     0.7971 
   H  20    3.4673     2.8880     1.2637     3.9378     3.8235     3.4100 
   H  21    3.8235     3.9377     3.2042     2.8880     3.4673     1.3661 
   H  22    4.6991     4.2871     2.7072     4.6889     4.8362     3.6310 
   H  23    4.8362     4.6889     3.4195     4.2871     4.6991     2.8758 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    3.7977     0.0000 
   H  21    2.1588     3.3093     0.0000 
   H  22    4.2765     1.6658     2.8788     0.0000 
   H  23    3.6571     2.8788     1.6658     1.6658     0.0000 



ATOMIC CHARGES
   N   1   -0.1959323777
   C   2   -0.0329820222
   C   3    0.0713117256
   C   4   -0.0475773466
   C   5   -0.0273364634
   C   6   -0.0273532930
   C   7   -0.0429458046
   C   8   -0.0570758815
   C   9   -0.0582766230
   C  10    0.0705672428
   C  11   -0.0614465972
   C  12   -0.0614839081
   H  13    0.0280907656
   H  14    0.0280907656
   H  15    0.0502766321
   H  16    0.0268864587
   H  17    0.0268864587
   H  18    0.0313266068
   H  19    0.0313266068
   H  20    0.0620756911
   H  21    0.0620375942
   H  22    0.0617671157
   H  23    0.0617666537


BOND ANGLES
   3    2    4   C3   C3   C3    120.001
   3    2   13   C3   C3   HC    159.993
   3    2   14   C3   C3   HC     79.995
   4    2   13   C3   C3   HC     80.006
   4    2   14   C3   C3   HC    160.004
  13    2   14   HC   C3   HC     79.998
   2    3    6   C3   C3  Car    119.999
   2    3   10   C3   C3   C1    120.001
   2    3   15   C3   C3   HC    179.974
   6    3   10  Car   C3   C1    120.001
   6    3   15  Car   C3   HC     59.998
  10    3   15   C1   C3   HC     60.003
   2    4    5   C3   C3   C3    120.001
   2    4   16   C3   C3   HC    160.004
   2    4   17   C3   C3   HC     79.997
   5    4   16   C3   C3   HC     79.995
   5    4   17   C3   C3   HC    160.002
  16    4   17   HC   C3   HC     80.007
   4    5    7   C3   C3  Car    119.999
   4    5   18   C3   C3   HC    160.009
   4    5   19   C3   C3   HC     80.000
   7    5   18  Car   C3   HC     79.993
   7    5   19  Car   C3   HC    160.002
  18    5   19   HC   C3   HC     80.009
   3    6    7   C3  Car  Car    120.001
   3    6    8   C3  Car  Car    119.116
   7    6    8  Car  Car  Car    120.884
   5    7    6   C3  Car  Car    120.001
   5    7    9   C3  Car  Car    119.120
   6    7    9  Car  Car  Car    120.879
   6    8   11  Car  Car  Car    119.556
   6    8   20  Car  Car   HC    120.218
  11    8   20  Car  Car   HC    120.225
   7    9   12  Car  Car  Car    119.566
   7    9   21  Car  Car   HC    120.214
  12    9   21  Car  Car   HC    120.221
   1   10    3   N1   C1   C3    179.974
   8   11   12  Car  Car  Car    119.560
   8   11   22  Car  Car   HC    120.215
  12   11   22  Car  Car   HC    120.225
   9   12   11  Car  Car  Car    119.555
   9   12   23  Car  Car   HC    120.220
  11   12   23  Car  Car   HC    120.225


TORSION ANGLES
   4    2    3    6      0.026
   4    2    3   10    179.974
   4    2    3   15      0.026
  13    2    3    6    179.974
  13    2    3   10      0.026
  13    2    3   15    179.974
  14    2    3    6    179.974
  14    2    3   10      0.026
  14    2    3   15    179.974
   3    2    4    5      0.026
   3    2    4   16    179.974
   3    2    4   17    179.974
  13    2    4    5    179.974
  13    2    4   16      0.026
  13    2    4   17      0.026
  14    2    4    5    179.974
  14    2    4   16      0.026
  14    2    4   17      0.026
   2    3    6    7      0.026
   2    3    6    8    179.974
  10    3    6    7    179.974
  10    3    6    8      0.026
  15    3    6    7    179.974
  15    3    6    8      0.026
   2    3   10    1    180.000
   6    3   10    1    180.000
  15    3   10    1    180.000
   2    4    5    7      0.026
   2    4    5   18    179.974
   2    4    5   19    179.974
  16    4    5    7    179.974
  16    4    5   18      0.026
  16    4    5   19      0.026
  17    4    5    7    179.974
  17    4    5   18      0.026
  17    4    5   19      0.026
   4    5    7    6      0.026
   4    5    7    9    179.974
  18    5    7    6    179.974
  18    5    7    9      0.026
  19    5    7    6    179.974
  19    5    7    9      0.026
   3    6    7    5      0.026
   3    6    7    9    179.974
   8    6    7    5    179.974
   8    6    7    9      0.026
   3    6    8   11    179.974
   3    6    8   20      0.026
   7    6    8   11      0.026
   7    6    8   20    179.974
   5    7    9   12    179.974
   5    7    9   21      0.026
   6    7    9   12      0.026
   6    7    9   21    179.974
   6    8   11   12      0.026
   6    8   11   22    179.974
  20    8   11   12    179.974
  20    8   11   22      0.026
   7    9   12   11      0.026
   7    9   12   23    179.974
  21    9   12   11    179.974
  21    9   12   23      0.026
   8   11   12    9      0.026
   8   11   12   23    179.974
  22   11   12    9    179.974
  22   11   12   23      0.026


CHIRAL ATOMS
  22   11   12   23      0.026