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(4-cyanophenyl) 4-propylbenzoate
(4-cyanophenyl) 4-propylbenzoate ID: AN-40185
CAS:56131-49-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O(C(=O)c1ccc(CCC)cc1)c1ccc(cc1)C#N	590092
FORMULA: C17H15NO2
MASS: 265.3065
EXACT MASS: 265.1102787
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    4.5826     4.5826     9.5394     0.0000 
   C   5    3.6055     3.6055     8.5440     1.0000     0.0000 
   C   6    5.2915     5.0000    10.1489     1.0000     1.7320     0.0000 
   C   7    3.0000     3.4641     8.0000     1.7320     1.0000     2.6457 
   C   8    3.4641     3.0000     8.1853     1.7320     1.0000     2.0000 
   C   9    1.7320     1.7320     6.5574     3.0000     2.0000     3.6055 
   C  10    6.2450     6.0000    11.1355     1.7320     2.6457     1.0000 
   C  11    2.0000     2.6457     7.0000     2.6457     1.7320     3.4641 
   C  12    2.6457     2.0000     7.2111     2.6457     1.7320     3.0000 
   C  13    1.0000     1.0000     5.5678     4.0000     3.0000     4.5826 
   C  14    1.0000     2.0000     4.0000     5.5678     4.5826     6.2450 
   C  15    1.7321     3.0000     3.6056     6.2450     5.2915     7.0000 
   C  16    1.7320     1.7320     3.6055     6.0000     5.0000     6.5574 
   C  17    2.6458     3.6056     2.6458     7.2111     6.2450     7.9373 
   C  18    2.6457     2.6457     2.6457     7.0000     6.0000     7.5498 
   C  19    3.0000     3.4641     2.0000     7.5498     6.5574     8.1853 
   C  20    4.0000     4.3589     1.0000     8.5440     7.5498     9.1651 
   H  21    5.1245     5.1957    10.1038     0.6200     1.5967     1.0813 
   H  22    4.3997     4.6339     9.3958     0.6200     1.0812     1.5968 
   H  23    4.8262     4.4225     9.6160     1.0812     1.4155     0.6200 
   H  24    5.6193     5.1441    10.3756     1.5968     2.1829     0.6200 
   H  25    3.3533     4.0130     8.3273     1.8397     1.4158     2.8292 
   H  26    4.0130     3.3533     8.6142     1.8396     1.4157     1.7732 
   H  27    6.4445     6.0319    11.2486     2.1114     2.9083     1.1766 
   H  28    6.8428     6.6200    11.7484     2.2901     3.2380     1.6200 
   H  29    6.1022     6.0319    11.0561     1.5200     2.5121     1.1766 
   H  30    1.7733     2.8292     6.7115     3.1408     2.2901     4.0130 
   H  31    2.8291     1.7732     7.0643     3.1407     2.2900     3.3533 
   H  32    1.8397     3.3533     4.0601     6.1257     5.2100     6.9386 
   H  33    1.8396     1.2347     4.0601     5.7153     4.7206     6.1987 
   H  34    3.1408     4.2100     2.6009     7.6540     6.7056     8.4157 
   H  35    3.1407     2.8292     2.6008     7.3297     6.3328     7.8169 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7320     1.7320     0.0000 
   C  10    3.4641     3.0000     4.5826     0.0000 
   C  11    1.0000     2.0000     1.0000     4.3589     0.0000 
   C  12    2.0000     1.0000     1.0000     4.0000     1.7320     0.0000 
   C  13    2.6457     2.6457     1.0000     5.5678     1.7320     1.7320 
   C  14    4.0000     4.3589     2.6457     7.2111     3.0000     3.4641 
   C  15    4.5826     5.1962     3.4641     7.9373     3.6056     4.3589 
   C  16    4.5826     4.5826     3.0000     7.5498     3.6055     3.6055 
   C  17    5.5678     6.0828     4.3589     8.8882     4.5826     5.1962 
   C  18    5.5678     5.5678     4.0000     8.5440     4.5826     4.5826 
   C  19    6.0000     6.2450     4.5826     9.1651     5.0000     5.2915 
   C  20    7.0000     7.2111     5.5678    10.1489     6.0000     6.2450 
   H  21    2.1828     2.3451     3.5889     1.4156     3.1512     3.2657 
   H  22    1.4155     2.0295     2.9561     2.1829     2.4059     2.8113 
   H  23    2.4059     1.4332     3.1102     1.5967     3.1021     2.4267 
   H  24    3.1512     2.1944     3.8982     1.0812     3.8917     3.1671 
   H  25    0.6201     2.2901     2.2901     3.5192     1.4158     2.6200 
   H  26    2.2900     0.6200     2.2900     2.7431     2.6199     1.4158 
   H  27    3.8121     3.0634     4.7390     0.6200     4.6402     4.0478 
   H  28    4.0130     3.6200     5.1927     0.6200     4.9340     4.6200 
   H  29    3.1995     3.0634     4.5067     0.6200     4.1517     4.0478 
   H  30    1.4158     2.6200     1.4158     4.8708     0.6201     2.2901 
   H  31    2.6199     1.4158     1.4157     4.3433     2.2900     0.6200 
   H  32    4.4187     5.2330     3.5192     7.8437     3.4849     4.4726 
   H  33    4.4186     4.2029     2.7431     7.1975     3.4849     3.2069 
   H  34    5.9770     6.6018     4.8708     9.3512     5.0104     5.7415 
   H  35    5.9770     5.8193     4.3433     8.8161     5.0104     4.8212 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    2.6458     1.0001     0.0000 
   C  16    2.0000     1.0000     1.7321     0.0000 
   C  17    3.4641     1.7321     1.0000     2.0000     0.0000 
   C  18    3.0000     1.7320     2.0000     1.0000     1.7321     0.0000 
   C  19    3.6055     2.0000     1.7321     1.7320     1.0001     1.0000 
   C  20    4.5826     3.0000     2.6458     2.6457     1.7321     1.7320 
   H  21    4.5875     6.1176     6.7558     6.5860     7.7334     7.5856 
   H  22    3.9399     5.3983     5.9981     5.9239     6.9829     6.9193 
   H  23    4.0630     5.7556     6.5507     6.0148     7.4664     7.0009 
   H  24    4.8385     6.5415     7.3456     6.7707     8.2567     7.7497 
   H  25    3.1408     4.3433     4.8212     5.0104     5.8193     5.9770 
   H  26    3.1407     4.8707     5.7415     5.0104     6.6018     5.9770 
   H  27    5.6972     7.3846     8.1613     7.6458     9.0888     8.6289 
   H  28    6.1810     7.8144     8.5255     8.1660     9.4829     9.1610 
   H  29    5.5055     7.0878     7.7565     7.5040     8.7271     8.5036 
   H  30    1.8397     2.7431     3.2069     3.4849     4.2029     4.4187 
   H  31    1.8396     3.5191     4.4726     3.4849     5.2330     4.4186 
   H  32    2.8292     1.4158     0.6200     2.2901     1.4158     2.6200 
   H  33    1.7732     1.4157     2.2901     0.6200     2.6200     1.4158 
   H  34    4.0130     2.2901     1.4158     2.6200     0.6200     2.2901 
   H  35    3.3533     2.2900     2.6200     1.4158     2.2901     0.6200 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    8.1090     9.1061     0.0000 
   H  22    7.3967     8.3962     0.7971     0.0000 
   H  23    7.6679     8.6390     1.4515     1.6888     0.0000 
   H  24    8.4393     9.4041     1.6889     2.2064     0.7971     0.0000 
   H  25    6.3328     7.3297     2.1355     1.3414     2.7169     3.3947 
   H  26    6.7055     7.6540     2.3980     2.2859     1.1541     1.7992 
   H  27    9.3023    10.2729     1.9301     2.6421     1.6343     0.8923 
   H  28    9.7747    10.7603     1.8777     2.6726     2.2128     1.6309 
   H  29    9.0684    10.0616     1.0254     1.8217     1.7880     1.5201 
   H  30    4.7206     5.7153     3.5955     2.8161     3.6870     4.4691 
   H  31    5.2100     6.1257     3.7574     3.3700     2.7467     3.4185 
   H  32    2.2901     3.1408     6.6012     5.8234     6.5303     7.3274 
   H  33    2.2900     3.1407     6.3172     5.6990     5.6334     6.3674 
   H  34    1.4158     1.8397     8.1562     7.3908     7.9648     8.7590 
   H  35    1.4157     1.8396     7.9281     7.2931     7.2476     7.9733 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    3.9475     2.6913     0.0000 
   H  28    4.0130     3.3533     0.8768     0.0000 
   H  29    3.1552     2.9282     1.2400     0.8768     0.0000 
   H  30    1.6200     3.2400     5.1887     5.4271     4.6147     0.0000 
   H  31    3.2400     1.6200     4.3108     4.9591     4.4626     2.8059 
   H  32    4.5826     5.8080     8.1115     8.4157     7.6172     3.0074 
   H  33    4.9003     4.5826     7.2524     7.8169     7.1959     3.4724 
   H  34    6.1810     7.1370     9.5769     9.9375     9.1619     4.5826 
   H  35    6.4201     6.1810     8.8610     9.4357     8.8148     4.9003 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    4.6666     0.0000 
   H  33    3.0074     2.8059     0.0000 
   H  34    5.8080     1.6200     3.2400     0.0000 
   H  35    4.5826     3.2400     1.6200     2.8059     0.0000 



ATOMIC CHARGES
   O   1   -0.4223484806
   O   2   -0.2445248722
   N   3   -0.1908691414
   C   4   -0.0279280760
   C   5   -0.0473238658
   C   6   -0.0519142556
   C   7   -0.0577981484
   C   8   -0.0577981484
   C   9    0.0594278336
   C  10   -0.0649802178
   C  11   -0.0474987212
   C  12   -0.0474987212
   C  13    0.3444390516
   C  14    0.1320391337
   C  15   -0.0180017426
   C  16   -0.0180017426
   C  17   -0.0408787418
   C  18   -0.0408787418
   C  19    0.0519996185
   C  20    0.0991562855
   H  21    0.0313086285
   H  22    0.0313086285
   H  23    0.0265755462
   H  24    0.0265755462
   H  25    0.0620492093
   H  26    0.0620492093
   H  27    0.0229867700
   H  28    0.0229867700
   H  29    0.0229867700
   H  30    0.0625723801
   H  31    0.0625723801
   H  32    0.0654582737
   H  33    0.0654582737
   H  34    0.0631466544
   H  35    0.0631466544


BOND ANGLES
  13    1   14   C2   O3  Car    120.001
   5    4    6  Car   C3   C3    120.001
   5    4   21  Car   C3   HC    159.996
   5    4   22  Car   C3   HC     79.997
   6    4   21   C3   C3   HC     80.004
   6    4   22   C3   C3   HC    160.002
  21    4   22   HC   C3   HC     79.999
   4    5    7   C3  Car  Car    120.001
   4    5    8   C3  Car  Car    120.001
   7    5    8  Car  Car  Car    119.999
   4    6   10   C3   C3   C3    120.001
   4    6   23   C3   C3   HC     79.995
   4    6   24   C3   C3   HC    160.002
  10    6   23   C3   C3   HC    160.004
  10    6   24   C3   C3   HC     79.997
  23    6   24   HC   C3   HC     80.007
   5    7   11  Car  Car  Car    120.001
   5    7   25  Car  Car   HC    120.002
  11    7   25  Car  Car   HC    119.997
   5    8   12  Car  Car  Car    120.001
   5    8   26  Car  Car   HC    119.998
  12    8   26  Car  Car   HC    120.002
  11    9   12  Car  Car  Car    119.999
  11    9   13  Car  Car   C2    120.001
  12    9   13  Car  Car   C2    120.001
   6   10   27   C3   C3   HC     90.000
   6   10   28   C3   C3   HC    179.974
   6   10   29   C3   C3   HC     90.000
  27   10   28   HC   C3   HC     90.000
  27   10   29   HC   C3   HC    179.974
  28   10   29   HC   C3   HC     90.000
   7   11    9  Car  Car  Car    120.001
   7   11   30  Car  Car   HC    119.997
   9   11   30  Car  Car   HC    120.002
   8   12    9  Car  Car  Car    120.001
   8   12   31  Car  Car   HC    120.002
   9   12   31  Car  Car   HC    119.998
   1   13    2   O3   C2   O2    119.999
   1   13    9   O3   C2  Car    120.001
   2   13    9   O2   C2  Car    120.001
   1   14   15   O3  Car  Car    119.998
   1   14   16   O3  Car  Car    120.001
  15   14   16  Car  Car  Car    120.001
  14   15   17  Car  Car  Car    119.998
  14   15   32  Car  Car   HC    120.000
  17   15   32  Car  Car   HC    120.002
  14   16   18  Car  Car  Car    120.001
  14   16   33  Car  Car   HC    119.998
  18   16   33  Car  Car   HC    120.002
  15   17   19  Car  Car  Car    119.998
  15   17   34  Car  Car   HC    120.002
  19   17   34  Car  Car   HC    120.000
  16   18   19  Car  Car  Car    120.001
  16   18   35  Car  Car   HC    120.002
  19   18   35  Car  Car   HC    119.998
  17   19   18  Car  Car  Car    120.001
  17   19   20  Car  Car   C1    119.998
  18   19   20  Car  Car   C1    120.001
   3   20   19   N1   C1  Car    179.974


TORSION ANGLES
  14    1   13    2      0.026
  14    1   13    9    179.974
  13    1   14   15    179.974
  13    1   14   16      0.026
   6    4    5    7    179.974
   6    4    5    8      0.026
  21    4    5    7      0.026
  21    4    5    8    179.974
  22    4    5    7      0.026
  22    4    5    8    179.974
   5    4    6   10    179.974
   5    4    6   23      0.026
   5    4    6   24      0.026
  21    4    6   10      0.026
  21    4    6   23    179.974
  21    4    6   24    179.974
  22    4    6   10      0.026
  22    4    6   23    179.974
  22    4    6   24    179.974
   4    5    7   11    179.974
   4    5    7   25      0.026
   8    5    7   11      0.026
   8    5    7   25    179.974
   4    5    8   12    179.974
   4    5    8   26      0.026
   7    5    8   12      0.026
   7    5    8   26    179.974
   4    6   10   27    179.974
   4    6   10   28    180.000
   4    6   10   29      0.026
  23    6   10   27      0.026
  23    6   10   28    180.000
  23    6   10   29    179.974
  24    6   10   27      0.026
  24    6   10   28    180.000
  24    6   10   29    179.974
   5    7   11    9      0.026
   5    7   11   30    179.974
  25    7   11    9    179.974
  25    7   11   30      0.026
   5    8   12    9      0.026
   5    8   12   31    179.974
  26    8   12    9    179.974
  26    8   12   31      0.026
  12    9   11    7      0.026
  12    9   11   30    179.974
  13    9   11    7    179.974
  13    9   11   30      0.026
  11    9   12    8      0.026
  11    9   12   31    179.974
  13    9   12    8    179.974
  13    9   12   31      0.026
  11    9   13    1      0.026
  11    9   13    2    179.974
  12    9   13    1    179.974
  12    9   13    2      0.026
   1   14   15   17    179.974
   1   14   15   32      0.026
  16   14   15   17      0.026
  16   14   15   32    179.974
   1   14   16   18    179.974
   1   14   16   33      0.026
  15   14   16   18      0.026
  15   14   16   33    179.974
  14   15   17   19      0.026
  14   15   17   34    179.974
  32   15   17   19    179.974
  32   15   17   34      0.026
  14   16   18   19      0.026
  14   16   18   35    179.974
  33   16   18   19    179.974
  33   16   18   35      0.026
  15   17   19   18      0.026
  15   17   19   20    179.974
  34   17   19   18    179.974
  34   17   19   20      0.026
  16   18   19   17      0.026
  16   18   19   20    179.974
  35   18   19   17    179.974
  35   18   19   20      0.026
  17   19   20    3    180.000
  18   19   20    3    180.000