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Dibenzyl azodicarboxylate
Dibenzyl azodicarboxylate ID: API-45774
CAS:2449-05-0
Supplier:APIchem

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SMILES:O(Cc1ccccc1)C(=O)/N=N/C(=O)OCc1ccccc1	ChemMol.com
FORMULA: C16H14N2O4
MASS: 298.2934
EXACT MASS: 298.0953569
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    1.7320     3.6056     0.0000 
   O   4    3.6056     1.7320     3.6055     0.0000 
   N   5    2.6457     1.7321     2.0000     1.7321     0.0000 
   N   6    1.7320     2.6458     1.7320     2.0000     1.0000     0.0000 
   C   7    6.0828     1.7320     5.2915     3.0000     3.4641     4.3589 
   C   8    1.7320     6.0828     3.0000     5.2915     4.3589     3.4641 
   C   9    5.1962     1.0000     4.5826     2.0000     2.6458     3.4641 
   C  10    1.0000     5.1962     2.0000     4.5826     3.4641     2.6457 
   C  11    6.9282     2.6457     6.2450     3.6055     4.3589     5.1962 
   C  12    2.6458     6.9283     3.6056     6.2450     5.1962     4.3589 
   C  13    6.2450     2.0000     5.1962     3.6055     3.6056     4.5826 
   C  14    2.0000     6.2450     3.6055     5.1962     4.5826     3.6055 
   C  15    3.4641     7.8103     4.5826     7.0000     6.0828     5.1962 
   C  16    7.8102     3.4641     7.0000     4.5826     5.1962     6.0828 
   C  17    3.0000     7.2111     4.5826     6.0828     5.5678     4.5826 
   C  18    7.2111     3.0000     6.0828     4.5826     4.5826     5.5678 
   C  19    3.6055     7.9373     5.0000     6.9282     6.2450     5.2915 
   C  20    7.9373     3.6055     6.9282     5.0000     5.2915     6.2450 
   C  21    3.4641     1.0000     3.0000     1.0000     1.0001     1.7321 
   C  22    1.0000     3.4641     1.0000     3.0000     1.7320     1.0000 
   H  23    4.8211     1.0812     4.3997     1.4332     2.4059     3.1022 
   H  24    5.6149     1.5968     5.1245     2.1944     3.1513     3.8918 
   H  25    1.0813     4.8211     1.4332     4.3998     3.1022     2.4059 
   H  26    1.5968     5.6149     2.1944     5.1245     3.8917     3.1512 
   H  27    6.9559     2.8291     6.4221     3.4849     4.4726     5.2330 
   H  28    2.8292     6.9559     3.4849     6.4222     5.2330     4.4726 
   H  29    5.8142     1.7733     4.6695     3.4849     3.2069     4.2029 
   H  30    1.7732     5.8142     3.4849     4.6695     4.2029     3.2069 
   H  31    8.3333     4.0130     7.5792     5.0104     5.7415     6.6018 
   H  32    4.0130     8.3334     5.0104     7.5792     6.6018     5.7415 
   H  33    7.4070     3.3533     6.1648     5.0104     4.8212     5.8193 
   H  34    3.3533     7.4071     5.0104     6.1648     5.8193     4.8212 
   H  35    8.5255     4.2100     7.4716     5.6200     5.8809     6.8428 
   H  36    4.2100     8.5255     5.6200     7.4716     6.8428     5.8808 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    7.8102     0.0000 
   C   9    1.0000     6.9282     0.0000 
   C  10    6.9282     1.0000     6.0828     0.0000 
   C  11    1.0000     8.6602     1.7320     7.8102     0.0000 
   C  12    8.6603     1.0001     7.8103     1.7321     9.5394     0.0000 
   C  13    1.0000     7.9373     1.7320     7.0000     1.7320     8.7178 
   C  14    7.9373     1.0000     7.0000     1.7320     8.7178     1.7321 
   C  15    9.5394     1.7321     8.6603     2.6458    10.3923     1.0000 
   C  16    1.7320     9.5394     2.6457     8.6602     1.0000    10.3923 
   C  17    8.8882     1.7320     7.9373     2.6457     9.6437     2.0000 
   C  18    1.7320     8.8882     2.6457     7.9373     2.0000     9.6437 
   C  19    9.6437     2.0000     8.7178     3.0000    10.4403     1.7321 
   C  20    2.0000     9.6437     3.0000     8.7178     1.7320    10.4403 
   C  21    2.6457     5.1962     1.7320     4.3589     3.4641     6.0828 
   C  22    5.1962     2.6457     4.3589     1.7320     6.0828     3.4641 
   H  23    1.5967     6.5469     0.6200     5.7469     2.1829     7.4597 
   H  24    1.0812     7.3422     0.6200     6.5339     1.4155     8.2506 
   H  25    6.5470     1.5967     5.7470     0.6200     7.4597     2.1829 
   H  26    7.3422     1.0812     6.5339     0.6200     8.2506     1.4155 
   H  27    1.4157     8.6824     1.8396     7.8742     0.6200     9.5919 
   H  28    8.6824     1.4158     7.8743     1.8397     9.5919     0.6200 
   H  29    1.4158     7.4796     1.8397     6.5241     2.2901     8.2283 
   H  30    7.4796     1.4157     6.5242     1.8396     8.2283     2.2901 
   H  31    2.2900    10.0650     3.1407     9.2024     1.4158    10.9336 
   H  32   10.0650     2.2901     9.2024     3.1408    10.9336     1.4158 
   H  33    2.2901     9.0479     3.1408     8.0774     2.6200     9.7593 
   H  34    9.0479     2.2900     8.0774     3.1407     9.7593     2.6200 
   H  35    2.6200    10.2247     3.6200     9.2900     2.2901    11.0075 
   H  36   10.2247     2.6200     9.2900     3.6200    11.0075     2.2901 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    8.1854     0.0000 
   C  15    9.6437     2.0000     0.0000 
   C  16    2.0000     9.6437    11.2694     0.0000 
   C  17    9.1652     1.0000     1.7321    10.5830     0.0000 
   C  18    1.0000     9.1652    10.5830     1.7320    10.1489     0.0000 
   C  19    9.8489     1.7320     1.0001    11.3578     1.0000    10.8167 
   C  20    1.7320     9.8489    11.3578     1.0000    10.8167     1.0000 
   C  21    3.0000     5.2915     6.9283     4.3589     6.2450     4.0000 
   C  22    5.2915     3.0000     4.3589     6.9282     4.0000     6.2450 
   H  23    2.3451     6.5507     8.2754     3.1512     7.4664     3.2657 
   H  24    2.0295     7.3456     9.0713     2.4059     8.2567     2.8113 
   H  25    6.5508     2.3451     3.1512     8.2754     3.2657     7.4664 
   H  26    7.3456     2.0295     2.4059     9.0713     2.8113     8.2567 
   H  27    2.2900     8.6686    10.4108     1.4158     9.5668     2.6199 
   H  28    8.6686     2.2901     1.4158    10.4108     2.6200     9.5669 
   H  29    0.6201     7.7823     9.1698     2.6200     8.7718     1.4158 
   H  30    7.7823     0.6200     2.6200     9.1698     1.4158     8.7718 
   H  31    2.6199    10.1333    11.7968     0.6200    11.0591     2.2900 
   H  32   10.1334     2.6200     0.6200    11.7968     2.2901    11.0592 
   H  33    1.4158     9.3864    10.7175     2.2901    10.3790     0.6201 
   H  34    9.3864     1.4158     2.2901    10.7175     0.6200    10.3790 
   H  35    2.2901    10.4482    11.9334     1.4158    11.4195     1.4158 
   H  36   10.4482     2.2901     1.4158    11.9333     1.4158    11.4195 

              C  19      C  20      C  21      C  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20   11.5326     0.0000 
   C  21    7.0000     4.5826     0.0000 
   C  22    4.5826     7.0000     2.6458     0.0000 
   H  23    8.2784     3.5889     1.4155     4.0507     0.0000 
   H  24    9.0740     2.9561     2.1829     4.8282     0.7971     0.0000 
   H  25    3.5889     8.2784     4.0507     1.4156     5.4611     6.2332 
   H  26    2.9561     9.0740     4.8282     2.1829     6.2332     7.0109 
   H  27   10.3992     2.2900     3.5191     6.1647     2.1355     1.3413 
   H  28    2.2901    10.3993     6.1648     3.5192     7.5657     8.3466 
   H  29    9.4183     2.2901     2.7431     4.8399     2.3980     2.2860 
   H  30    2.2900     9.4183     4.8399     2.7431     6.0507     6.8410 
   H  31   11.8551     1.4157     4.8707     7.4716     3.5955     2.8161 
   H  32    1.4158    11.8552     7.4716     4.8708     8.8336     9.6278 
   H  33   11.0047     1.4158     4.3433     6.4222     3.7574     3.3700 
   H  34    1.4157    11.0048     6.4222     4.3433     7.5765     8.3563 
   H  35   12.1254     0.6200     5.1927     7.5792     4.2079     3.5650 
   H  36    0.6200    12.1254     7.5792     5.1927     8.8382     9.6320 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    7.5657     8.3466     0.0000 
   H  28    2.1355     1.3414     9.6839     0.0000 
   H  29    6.0507     6.8410     2.8059     8.1526     0.0000 
   H  30    2.3980     2.2859     8.1526     2.8059     7.4093     0.0000 
   H  31    8.8336     9.6278     1.6200    10.9687     3.2400     9.6437 
   H  32    3.5955     2.8161    10.9687     1.6200     9.6437     3.2400 
   H  33    7.5765     8.3563     3.2400     9.6437     1.6200     9.0240 
   H  34    3.7574     3.3700     9.6437     3.2400     9.0240     1.6200 
   H  35    8.8382     9.6320     2.8059    10.9510     2.8059    10.0242 
   H  36    4.2079     3.5650    10.9510     2.8059    10.0242     2.8059 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32   12.3328     0.0000 
   H  33    2.8059    11.1707     0.0000 
   H  34   11.1707     2.8059    10.6404     0.0000 
   H  35    1.6199    12.4231     1.6200    11.6144     0.0000 
   H  36   12.4231     1.6200    11.6143     1.6199    12.7208     0.0000 




ATOMIC CHARGES
   O   1   -0.4433811622
   O   2   -0.4433811622
   O   3   -0.2227720527
   O   4   -0.2227720527
   N   5   -0.0475555313
   N   6   -0.0475555313
   C   7   -0.0102505958
   C   8   -0.0102505958
   C   9    0.1192144222
   C  10    0.1192144222
   C  11   -0.0553572411
   C  12   -0.0553572411
   C  13   -0.0553572411
   C  14   -0.0553572411
   C  15   -0.0613951753
   C  16   -0.0613951753
   C  17   -0.0613951753
   C  18   -0.0613951753
   C  19   -0.0617390150
   C  20   -0.0617390150
   C  21    0.4405883245
   C  22    0.4405883245
   H  23    0.0749173566
   H  24    0.0749173566
   H  25    0.0749173566
   H  26    0.0749173566
   H  27    0.0621359049
   H  28    0.0621359049
   H  29    0.0621359049
   H  30    0.0621359049
   H  31    0.0617677771
   H  32    0.0617677771
   H  33    0.0617677771
   H  34    0.0617677771
   H  35    0.0617583660
   H  36    0.0617583660


BOND ANGLES
  10    1   22   C3   O3   C2    120.001
   9    2   21   C3   O3   C2    120.001
   6    5   21  Nam  Nam   C2    119.998
   5    6   22  Nam  Nam   C2    120.001
   9    7   11   C3  Car  Car    120.001
   9    7   13   C3  Car  Car    120.001
  11    7   13  Car  Car  Car    119.999
  10    8   12   C3  Car  Car    119.998
  10    8   14   C3  Car  Car    120.001
  12    8   14  Car  Car  Car    120.001
   2    9    7   O3   C3  Car    120.001
   2    9   23   O3   C3   HC     79.995
   2    9   24   O3   C3   HC    160.002
   7    9   23  Car   C3   HC    160.004
   7    9   24  Car   C3   HC     79.997
  23    9   24   HC   C3   HC     80.007
   1   10    8   O3   C3  Car    120.001
   1   10   25   O3   C3   HC     80.004
   1   10   26   O3   C3   HC    160.002
   8   10   25  Car   C3   HC    159.996
   8   10   26  Car   C3   HC     79.997
  25   10   26   HC   C3   HC     79.999
   7   11   16  Car  Car  Car    120.001
   7   11   27  Car  Car   HC    119.998
  16   11   27  Car  Car   HC    120.002
   8   12   15  Car  Car  Car    119.998
   8   12   28  Car  Car   HC    120.000
  15   12   28  Car  Car   HC    120.002
   7   13   18  Car  Car  Car    120.001
   7   13   29  Car  Car   HC    120.002
  18   13   29  Car  Car   HC    119.997
   8   14   17  Car  Car  Car    120.001
   8   14   30  Car  Car   HC    119.998
  17   14   30  Car  Car   HC    120.002
  12   15   19  Car  Car  Car    119.998
  12   15   32  Car  Car   HC    120.002
  19   15   32  Car  Car   HC    120.000
  11   16   20  Car  Car  Car    120.001
  11   16   31  Car  Car   HC    120.002
  20   16   31  Car  Car   HC    119.998
  14   17   19  Car  Car  Car    120.001
  14   17   34  Car  Car   HC    120.002
  19   17   34  Car  Car   HC    119.998
  13   18   20  Car  Car  Car    120.001
  13   18   33  Car  Car   HC    119.997
  20   18   33  Car  Car   HC    120.002
  15   19   17  Car  Car  Car    120.001
  15   19   36  Car  Car   HC    119.998
  17   19   36  Car  Car   HC    120.001
  16   20   18  Car  Car  Car    119.999
  16   20   35  Car  Car   HC    120.001
  18   20   35  Car  Car   HC    120.001
   2   21    4   O3   C2   O2    120.001
   2   21    5   O3   C2  Nam    119.998
   4   21    5   O2   C2  Nam    120.001
   1   22    3   O3   C2   O2    120.001
   1   22    6   O3   C2  Nam    120.001
   3   22    6   O2   C2  Nam    119.999


TORSION ANGLES
  22    1   10    8    179.974
  22    1   10   25      0.026
  22    1   10   26      0.026
  10    1   22    3      0.026
  10    1   22    6    179.974
  21    2    9    7    179.974
  21    2    9   23      0.026
  21    2    9   24      0.026
   9    2   21    4      0.026
   9    2   21    5    179.974
  21    5    6   22    179.974
   6    5   21    2    179.974
   6    5   21    4      0.026
   5    6   22    1    179.974
   5    6   22    3      0.026
  11    7    9    2    179.974
  11    7    9   23      0.026
  11    7    9   24      0.026
  13    7    9    2      0.026
  13    7    9   23    179.974
  13    7    9   24    179.974
   9    7   11   16    179.974
   9    7   11   27      0.026
  13    7   11   16      0.026
  13    7   11   27    179.974
   9    7   13   18    179.974
   9    7   13   29      0.026
  11    7   13   18      0.026
  11    7   13   29    179.974
  12    8   10    1    179.974
  12    8   10   25      0.026
  12    8   10   26      0.026
  14    8   10    1      0.026
  14    8   10   25    179.974
  14    8   10   26    179.974
  10    8   12   15    179.974
  10    8   12   28      0.026
  14    8   12   15      0.026
  14    8   12   28    179.974
  10    8   14   17    179.974
  10    8   14   30      0.026
  12    8   14   17      0.026
  12    8   14   30    179.974
   7   11   16   20      0.026
   7   11   16   31    179.974
  27   11   16   20    179.974
  27   11   16   31      0.026
   8   12   15   19      0.026
   8   12   15   32    179.974
  28   12   15   19    179.974
  28   12   15   32      0.026
   7   13   18   20      0.026
   7   13   18   33    179.974
  29   13   18   20    179.974
  29   13   18   33      0.026
   8   14   17   19      0.026
   8   14   17   34    179.974
  30   14   17   19    179.974
  30   14   17   34      0.026
  12   15   19   17      0.026
  12   15   19   36    179.974
  32   15   19   17    179.974
  32   15   19   36      0.026
  11   16   20   18      0.026
  11   16   20   35    179.974
  31   16   20   18    179.974
  31   16   20   35      0.026
  14   17   19   15      0.026
  14   17   19   36    179.974
  34   17   19   15    179.974
  34   17   19   36      0.026
  13   18   20   16      0.026
  13   18   20   35    179.974
  33   18   20   16    179.974
  33   18   20   35      0.026