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(4-cyanophenyl) 4-ethylbenzoate
(4-cyanophenyl) 4-ethylbenzoate ID: AN-40184
CAS:56131-48-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)c1ccc(CC)cc1)c1ccc(cc1)C#N	583727
FORMULA: C16H13NO2
MASS: 251.2799
EXACT MASS: 251.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    5.0000     5.2915     0.0000 
   C   4    3.6055     3.6055     8.5440     0.0000 
   C   5    4.5826     4.5826     9.5394     1.0000     0.0000 
   C   6    1.7320     1.7320     6.5574     2.0000     3.0000     0.0000 
   C   7    3.0000     3.4641     8.0000     1.0000     1.7320     1.7320 
   C   8    3.4641     3.0000     8.1853     1.0000     1.7320     1.7320 
   C   9    2.0000     2.6457     7.0000     1.7320     2.6457     1.0000 
   C  10    2.6457     2.0000     7.2111     1.7320     2.6457     1.0000 
   C  11    5.2915     5.0000    10.1489     1.7320     1.0000     3.6055 
   C  12    1.0000     1.0000     5.5678     3.0000     4.0000     1.0000 
   C  13    1.0000     2.0000     4.0000     4.5826     5.5678     2.6457 
   C  14    1.7321     3.0000     3.6056     5.2915     6.2450     3.4641 
   C  15    1.7320     1.7320     3.6055     5.0000     6.0000     3.0000 
   C  16    2.6458     3.6056     2.6458     6.2450     7.2111     4.3589 
   C  17    2.6457     2.6457     2.6457     6.0000     7.0000     4.0000 
   C  18    3.0000     3.4641     2.0000     6.5574     7.5498     4.5826 
   C  19    4.0000     4.3589     1.0000     7.5498     8.5440     5.5678 
   H  20    5.1245     5.1957    10.1038     1.5967     0.6200     3.5889 
   H  21    4.3997     4.6339     9.3958     1.0812     0.6200     2.9561 
   H  22    3.3533     4.0130     8.3273     1.4158     1.8397     2.2901 
   H  23    4.0130     3.3533     8.6142     1.4157     1.8396     2.2900 
   H  24    1.7733     2.8292     6.7115     2.2901     3.1408     1.4158 
   H  25    2.8291     1.7732     7.0643     2.2900     3.1407     1.4157 
   H  26    4.9081     4.4739     9.6809     1.5200     1.1766     3.1879 
   H  27    5.7744     5.3371    10.5567     2.2900     1.6199     4.0601 
   H  28    5.7166     5.5456    10.6324     2.1114     1.1766     4.0750 
   H  29    1.8397     3.3533     4.0601     5.2100     6.1257     3.5192 
   H  30    1.8396     1.2347     4.0601     4.7206     5.7153     2.7431 
   H  31    3.1408     4.2100     2.6009     6.7056     7.6540     4.8708 
   H  32    3.1407     2.8292     2.6008     6.3328     7.3297     4.3433 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    2.6457     2.0000     3.4641     3.0000     0.0000 
   C  12    2.6457     2.6457     1.7320     1.7320     4.5826     0.0000 
   C  13    4.0000     4.3589     3.0000     3.4641     6.2450     1.7320 
   C  14    4.5826     5.1962     3.6056     4.3589     7.0000     2.6458 
   C  15    4.5826     4.5826     3.6055     3.6055     6.5574     2.0000 
   C  16    5.5678     6.0828     4.5826     5.1962     7.9373     3.4641 
   C  17    5.5678     5.5678     4.5826     4.5826     7.5498     3.0000 
   C  18    6.0000     6.2450     5.0000     5.2915     8.1853     3.6055 
   C  19    7.0000     7.2111     6.0000     6.2450     9.1651     4.5826 
   H  20    2.1828     2.3451     3.1512     3.2657     1.0813     4.5875 
   H  21    1.4155     2.0295     2.4059     2.8113     1.5968     3.9399 
   H  22    0.6201     2.2901     1.4158     2.6200     2.8292     3.1408 
   H  23    2.2900     0.6200     2.6199     1.4158     1.7732     3.1407 
   H  24    1.4158     2.6200     0.6201     2.2901     4.0130     1.8397 
   H  25    2.6199     1.4158     2.2900     0.6200     3.3533     1.8396 
   H  26    2.5121     1.4956     3.1995     2.4825     0.6200     4.1339 
   H  27    3.2379     2.3716     4.0130     3.3533     0.6200     5.0104 
   H  28    2.9083     2.5558     3.8121     3.5505     0.6200     5.0675 
   H  29    4.4187     5.2330     3.4849     4.4726     6.9386     2.8292 
   H  30    4.4186     4.2029     3.4849     3.2069     6.1987     1.7732 
   H  31    5.9770     6.6018     5.0104     5.7415     8.4157     4.0130 
   H  32    5.9770     5.8193     5.0104     4.8212     7.8169     3.3533 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    1.7321     1.0000     2.0000     0.0000 
   C  17    1.7320     2.0000     1.0000     1.7321     0.0000 
   C  18    2.0000     1.7321     1.7320     1.0001     1.0000     0.0000 
   C  19    3.0000     2.6458     2.6457     1.7321     1.7320     1.0000 
   H  20    6.1176     6.7558     6.5860     7.7334     7.5856     8.1090 
   H  21    5.3983     5.9981     5.9239     6.9829     6.9193     7.3967 
   H  22    4.3433     4.8212     5.0104     5.8193     5.9770     6.3328 
   H  23    4.8707     5.7415     5.0104     6.6018     5.9770     6.7055 
   H  24    2.7431     3.2069     3.4849     4.2029     4.4187     4.7206 
   H  25    3.5191     4.4726     3.4849     5.2330     4.4186     5.2100 
   H  26    5.8323     6.6344     6.0780     7.5460     7.0617     7.7374 
   H  27    6.7055     7.4970     6.9530     8.4157     7.9350     8.6142 
   H  28    6.6898     7.3996     7.0588     8.3563     8.0561     8.6545 
   H  29    1.4158     0.6200     2.2901     1.4158     2.6200     2.2901 
   H  30    1.4157     2.2901     0.6200     2.6200     1.4158     2.2900 
   H  31    2.2901     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  32    2.2900     2.6200     1.4158     2.2901     0.6200     1.4157 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    9.1061     0.0000 
   H  21    8.3962     0.7971     0.0000 
   H  22    7.3297     2.1355     1.3414     0.0000 
   H  23    7.6540     2.3980     2.2859     2.8059     0.0000 
   H  24    5.7153     3.5955     2.8161     1.6200     3.2400     0.0000 
   H  25    6.1257     3.7574     3.3700     3.2400     1.6200     2.8059 
   H  26    8.7060     1.5201     1.7880     2.8250     1.1752     3.7870 
   H  27    9.5825     1.6309     2.2128     3.4457     2.0000     4.5801 
   H  28    9.6423     0.8924     1.6343     2.9659     2.3825     4.3170 
   H  29    3.1408     6.6012     5.8234     4.5826     5.8080     3.0074 
   H  30    3.1407     6.3172     5.6990     4.9003     4.5826     3.4724 
   H  31    1.8397     8.1562     7.3908     6.1810     7.1370     4.5826 
   H  32    1.8396     7.9281     7.2931     6.4201     6.1810     4.9003 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.7824     0.0000 
   H  27    3.6200     0.8768     0.0000 
   H  28    3.9390     1.2399     0.8768     0.0000 
   H  29    4.6666     6.6201     7.4654     7.2960     0.0000 
   H  30    3.0074     5.6891     6.5574     6.7269     2.8059     0.0000 
   H  31    5.8080     8.0477     8.9116     8.8120     1.6200     3.2400 
   H  32    4.5826     7.3011     8.1660     8.3469     3.2400     1.6200 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 



ATOMIC CHARGES
   O   1   -0.4223484806
   O   2   -0.2445248722
   N   3   -0.1908691414
   C   4   -0.0475741791
   C   5   -0.0305248141
   C   6    0.0594278327
   C   7   -0.0578067318
   C   8   -0.0578067318
   C   9   -0.0474988317
   C  10   -0.0474988317
   C  11   -0.0612652635
   C  12    0.3444390516
   C  13    0.1320391337
   C  14   -0.0180017426
   C  15   -0.0180017426
   C  16   -0.0408787418
   C  17   -0.0408787418
   C  18    0.0519996185
   C  19    0.0991562855
   H  20    0.0310508673
   H  21    0.0310508673
   H  22    0.0620491000
   H  23    0.0620491000
   H  24    0.0625723797
   H  25    0.0625723797
   H  26    0.0232874582
   H  27    0.0232874582
   H  28    0.0232874582
   H  29    0.0654582737
   H  30    0.0654582737
   H  31    0.0631466544
   H  32    0.0631466544


BOND ANGLES
  12    1   13   C2   O3  Car    120.001
   5    4    7   C3  Car  Car    120.001
   5    4    8   C3  Car  Car    120.001
   7    4    8  Car  Car  Car    119.999
   4    5   11  Car   C3   C3    120.001
   4    5   20  Car   C3   HC    159.996
   4    5   21  Car   C3   HC     79.997
  11    5   20   C3   C3   HC     80.004
  11    5   21   C3   C3   HC    160.002
  20    5   21   HC   C3   HC     79.999
   9    6   10  Car  Car  Car    119.999
   9    6   12  Car  Car   C2    120.001
  10    6   12  Car  Car   C2    120.001
   4    7    9  Car  Car  Car    120.001
   4    7   22  Car  Car   HC    120.002
   9    7   22  Car  Car   HC    119.997
   4    8   10  Car  Car  Car    120.001
   4    8   23  Car  Car   HC    119.998
  10    8   23  Car  Car   HC    120.002
   6    9    7  Car  Car  Car    120.001
   6    9   24  Car  Car   HC    120.002
   7    9   24  Car  Car   HC    119.997
   6   10    8  Car  Car  Car    120.001
   6   10   25  Car  Car   HC    119.998
   8   10   25  Car  Car   HC    120.002
   5   11   26   C3   C3   HC     90.001
   5   11   27   C3   C3   HC    179.974
   5   11   28   C3   C3   HC     89.999
  26   11   27   HC   C3   HC     90.000
  26   11   28   HC   C3   HC    179.974
  27   11   28   HC   C3   HC     90.000
   1   12    2   O3   C2   O2    119.999
   1   12    6   O3   C2  Car    120.001
   2   12    6   O2   C2  Car    120.001
   1   13   14   O3  Car  Car    119.998
   1   13   15   O3  Car  Car    120.001
  14   13   15  Car  Car  Car    120.001
  13   14   16  Car  Car  Car    119.998
  13   14   29  Car  Car   HC    120.000
  16   14   29  Car  Car   HC    120.002
  13   15   17  Car  Car  Car    120.001
  13   15   30  Car  Car   HC    119.998
  17   15   30  Car  Car   HC    120.002
  14   16   18  Car  Car  Car    119.998
  14   16   31  Car  Car   HC    120.002
  18   16   31  Car  Car   HC    120.000
  15   17   18  Car  Car  Car    120.001
  15   17   32  Car  Car   HC    120.002
  18   17   32  Car  Car   HC    119.998
  16   18   17  Car  Car  Car    120.001
  16   18   19  Car  Car   C1    119.998
  17   18   19  Car  Car   C1    120.001
   3   19   18   N1   C1  Car    179.974


TORSION ANGLES
  13    1   12    2      0.026
  13    1   12    6    179.974
  12    1   13   14    179.974
  12    1   13   15      0.026
   7    4    5   11    179.974
   7    4    5   20      0.026
   7    4    5   21      0.026
   8    4    5   11      0.026
   8    4    5   20    179.974
   8    4    5   21    179.974
   5    4    7    9    179.974
   5    4    7   22      0.026
   8    4    7    9      0.026
   8    4    7   22    179.974
   5    4    8   10    179.974
   5    4    8   23      0.026
   7    4    8   10      0.026
   7    4    8   23    179.974
   4    5   11   26      0.026
   4    5   11   27    179.974
   4    5   11   28    179.974
  20    5   11   26    179.974
  20    5   11   27      0.026
  20    5   11   28      0.026
  21    5   11   26    179.974
  21    5   11   27      0.026
  21    5   11   28      0.026
  10    6    9    7      0.026
  10    6    9   24    179.974
  12    6    9    7    179.974
  12    6    9   24      0.026
   9    6   10    8      0.026
   9    6   10   25    179.974
  12    6   10    8    179.974
  12    6   10   25      0.026
   9    6   12    1      0.026
   9    6   12    2    179.974
  10    6   12    1    179.974
  10    6   12    2      0.026
   4    7    9    6      0.026
   4    7    9   24    179.974
  22    7    9    6    179.974
  22    7    9   24      0.026
   4    8   10    6      0.026
   4    8   10   25    179.974
  23    8   10    6    179.974
  23    8   10   25      0.026
   1   13   14   16    179.974
   1   13   14   29      0.026
  15   13   14   16      0.026
  15   13   14   29    179.974
   1   13   15   17    179.974
   1   13   15   30      0.026
  14   13   15   17      0.026
  14   13   15   30    179.974
  13   14   16   18      0.026
  13   14   16   31    179.974
  29   14   16   18    179.974
  29   14   16   31      0.026
  13   15   17   18      0.026
  13   15   17   32    179.974
  30   15   17   18    179.974
  30   15   17   32      0.026
  14   16   18   17      0.026
  14   16   18   19    179.974
  31   16   18   17    179.974
  31   16   18   19      0.026
  15   17   18   16      0.026
  15   17   18   19    179.974
  32   17   18   16    179.974
  32   17   18   19      0.026
  16   18   19    3    180.000
  17   18   19    3    180.000