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2-(4-Bromophenyl)piperazine
2-(4-Bromophenyl)piperazine ID: API-28846
CAS:105242-07-7
Supplier:APIchem

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SMILES:Brc1ccc(C2NCCNC2)cc1	ChemMol.com
FORMULA: C10H13BrN2
MASS: 241.1276
EXACT MASS: 240.0262104
INTERATOMIC DISTANCES

             Br   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    4.5826     0.0000 
   N   3    5.5677     2.0000     0.0000 
   C   4    4.0000     1.0000     1.7320     0.0000 
   C   5    4.5826     1.7320     1.0000     1.0000     0.0000 
   C   6    5.5678     1.0001     1.7321     1.7321     2.0000     0.0000 
   C   7    6.0000     1.7321     1.0001     2.0000     1.7321     1.0000 
   C   8    3.0000     1.7320     2.6457     1.0000     1.7320     2.6458 
   C   9    2.6457     2.6458     3.0000     1.7321     2.0000     3.4642 
   C  10    2.6458     2.0000     3.4641     1.7320     2.6457     3.0000 
   C  11    1.7320     3.4641     4.0000     2.6458     3.0000     4.3590 
   C  12    1.7320     3.0000     4.3589     2.6458     3.4641     4.0001 
   C  13    1.0000     3.6055     4.5826     3.0000     3.6056     4.5826 
   H  14    3.7289     0.8743     2.2901     0.6200     1.6200     1.8397 
   H  15    4.8384     2.3451     1.0813     1.5967     0.6200     2.5069 
   H  16    4.0630     2.0295     1.5968     1.0812     0.6200     2.5069 
   H  17    5.5909     1.0813     2.3451     2.0295     2.5068     0.6200 
   H  18    6.1774     1.5968     2.0295     2.3451     2.5068     0.6199 
   H  19    4.4186     0.6200     2.6200     1.4158     2.2901     1.4158 
   H  20    6.4872     2.0295     1.5968     2.5068     2.3451     1.0812 
   H  21    6.4872     2.3451     1.0813     2.5068     2.0295     1.5967 
   H  22    5.9770     2.6200     0.6200     2.2901     1.4158     2.2901 
   H  23    3.1407     2.8292     2.7431     1.8397     1.7733     3.5192 
   H  24    3.1408     1.7732     3.5191     1.8397     2.8292     2.7431 
   H  25    1.8397     4.0130     4.3433     3.1408     3.3533     4.8708 
   H  26    1.8396     3.3533     4.8708     3.1408     4.0131     4.3434 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    3.6056     1.0001     0.0000 
   C  10    3.6056     1.0000     1.7321     0.0000 
   C  11    4.5826     1.7321     1.0000     2.0000     0.0000 
   C  12    4.5827     1.7321     2.0000     1.0001     1.7320     0.0000 
   C  13    5.0001     2.0000     1.7320     1.7321     1.0000     1.0000 
   H  14    2.3716     0.8743     1.8397     1.2346     2.6009     2.2146 
   H  15    2.0296     2.1828     2.1943     3.1512     3.1671     3.8917 
   H  16    2.3452     1.4155     1.4332     2.4059     2.4267     3.1021 
   H  17    1.5967     2.8113     3.7221     2.9561     4.5430     3.9400 
   H  18    1.0812     3.2656     4.0761     3.5888     4.9779     4.5875 
   H  19    2.2901     1.8396     2.8292     1.7732     3.5191     2.7431 
   H  20    0.6199     3.4977     4.1713     4.0023     5.1331     4.9969 
   H  21    0.6200     3.4977     4.0024     4.1712     4.9969     5.1332 
   H  22    1.4158     3.1407     3.3533     4.0130     4.3433     4.8708 
   H  23    3.4850     1.4158     0.6200     2.2901     1.4158     2.6200 
   H  24    3.4849     1.4158     2.2901     0.6200     2.6200     1.4158 
   H  25    5.0105     2.2901     1.4157     2.6200     0.6200     2.2900 
   H  26    5.0105     2.2901     2.6200     1.4158     2.2901     0.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.7431     0.0000 
   H  15    3.8981     2.2128     0.0000 
   H  16    3.1102     1.6309     0.7971     0.0000 
   H  17    4.6339     1.9445     3.0557     2.9499     0.0000 
   H  18    5.1957     2.4530     2.9499     3.0556     0.7971     0.0000 
   H  19    3.4849     1.0000     2.9097     2.4959     1.2046     1.9203 
   H  20    5.4894     2.7883     2.6463     2.9532     1.5278     0.7846 
   H  21    5.4894     2.9379     2.1562     2.6463     2.1652     1.5278 
   H  22    5.0104     2.8736     1.2046     1.9203     2.9097     2.4959 
   H  23    2.2901     2.1302     1.7992     1.1541     3.8679     4.1068 
   H  24    2.2901     1.2347     3.3946     2.7169     2.5834     3.2887 
   H  25    1.4158     3.1644     3.4184     2.7466     5.0943     5.4857 
   H  26    1.4158     2.6458     4.4690     3.6870     4.2030     4.9034 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.4959     0.0000 
   H  21    2.9097     0.7971     0.0000 
   H  22    3.2400     1.9203     1.2046     0.0000 
   H  23    3.1269     4.0838     3.8001     3.0000     0.0000 
   H  24    1.3800     3.8001     4.0838     4.1077     2.8059     0.0000 
   H  25    4.1077     5.5835     5.3795     4.6200     1.6199     3.2400 
   H  26    3.0000     5.3795     5.5836     5.4053     3.2400     1.6200 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 



ATOMIC CHARGES
  Br   1   -0.0502910151
   N   2   -0.3070798269
   N   3   -0.3129793986
   C   4    0.0455315706
   C   5    0.0154836613
   C   6    0.0090194850
   C   7    0.0085243336
   C   8   -0.0291858398
   C   9   -0.0559959326
   C  10   -0.0559959326
   C  11   -0.0474513301
   C  12   -0.0474513301
   C  13    0.0178982130
   H  14    0.0522578555
   H  15    0.0442576861
   H  16    0.0442576861
   H  17    0.0436613204
   H  18    0.0436613204
   H  19    0.1225894359
   H  20    0.0436445006
   H  21    0.0436445006
   H  22    0.1220469132
   H  23    0.0621120435
   H  24    0.0621120435
   H  25    0.0628640181
   H  26    0.0628640181


BOND ANGLES
   4    2    6   C3   N3   C3    120.001
   4    2   19   C3   N3   HC    120.001
   6    2   19   C3   N3   HC    119.998
   5    3    7   C3   N3   C3    120.001
   5    3   22   C3   N3   HC    120.001
   7    3   22   C3   N3   HC    119.998
   2    4    5   N3   C3   C3    120.001
   2    4    8   N3   C3  Car    119.999
   2    4   14   N3   C3   HC     59.999
   5    4    8   C3   C3  Car    120.001
   5    4   14   C3   C3   HC    179.974
   8    4   14  Car   C3   HC     59.999
   3    5    4   N3   C3   C3    120.001
   3    5   15   N3   C3   HC     80.004
   3    5   16   N3   C3   HC    160.002
   4    5   15   C3   C3   HC    159.996
   4    5   16   C3   C3   HC     79.997
  15    5   16   HC   C3   HC     79.999
   2    6    7   N3   C3   C3    119.998
   2    6   17   N3   C3   HC     79.998
   2    6   18   N3   C3   HC    160.007
   7    6   17   C3   C3   HC    160.004
   7    6   18   C3   C3   HC     79.995
  17    6   18   HC   C3   HC     80.009
   3    7    6   N3   C3   C3    119.998
   3    7   20   N3   C3   HC    160.007
   3    7   21   N3   C3   HC     79.998
   6    7   20   C3   C3   HC     79.995
   6    7   21   C3   C3   HC    160.004
  20    7   21   HC   C3   HC     80.009
   4    8    9   C3  Car  Car    120.001
   4    8   10   C3  Car  Car    120.001
   9    8   10  Car  Car  Car    119.998
   8    9   11  Car  Car  Car    120.001
   8    9   23  Car  Car   HC    119.998
  11    9   23  Car  Car   HC    120.001
   8   10   12  Car  Car  Car    119.998
   8   10   24  Car  Car   HC    120.002
  12   10   24  Car  Car   HC    120.000
   9   11   13  Car  Car  Car    120.001
   9   11   25  Car  Car   HC    119.998
  13   11   25  Car  Car   HC    120.002
  10   12   13  Car  Car  Car    120.001
  10   12   26  Car  Car   HC    119.998
  13   12   26  Car  Car   HC    120.001
   1   13   11   Br  Car  Car    120.001
   1   13   12   Br  Car  Car    119.999
  11   13   12  Car  Car  Car    120.001


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


CHIRAL ATOMS
  26   12   13   11    179.974