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N-(4-bromophenyl)-4-methyl-aniline
N-(4-bromophenyl)-4-methyl-aniline ID: AN-27123
CAS:858516-23-1
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1ccc(Nc2ccc(cc2)C)cc1	11959048
FORMULA: C13H12BrN
MASS: 262.1451
EXACT MASS: 261.0153114
INTERATOMIC DISTANCES

             Br   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    4.0000     0.0000 
   C   3    4.5826     1.0000     0.0000 
   C   4    3.0000     1.0000     1.7320     0.0000 
   C   5    6.0828     3.0000     2.0000     3.6055     0.0000 
   C   6    5.5677     1.7320     1.0000     2.6457     1.7320     0.0000 
   C   7    4.3589     1.7320     1.0000     2.0000     1.7320     1.7320 
   C   8    6.2450     2.6457     1.7320     3.4641     1.0000     1.0000 
   C   9    5.1962     2.6457     1.7320     3.0000     1.0000     2.0000 
   C  10    2.6457     1.7321     2.0000     1.0001     3.4641     3.0000 
   C  11    2.6458     1.7320     2.6457     1.0000     4.5826     3.4641 
   C  12    6.9282     4.0000     3.0000     4.5826     1.0000     2.6457 
   C  13    1.7320     2.6458     3.0000     1.7321     4.3589     4.0000 
   C  14    1.7320     2.6458     3.4641     1.7321     5.2915     4.3589 
   C  15    1.0000     3.0000     3.6056     2.0000     5.1962     4.5826 
   H  16    4.3433     0.6200     1.4158     1.4157     3.3533     1.8397 
   H  17    5.8193     1.8396     1.4157     2.8291     2.2900     0.6200 
   H  18    3.7979     1.8397     1.4158     1.7733     2.2901     2.2901 
   H  19    6.8428     3.1407     2.2900     4.0130     1.4157     1.4158 
   H  20    5.2330     3.1408     2.2901     3.3533     1.4158     2.6200 
   H  21    3.1407     1.8397     1.7733     1.4158     2.9436     2.7431 
   H  22    3.1408     1.8397     2.8292     1.4158     4.8212     3.5191 
   H  23    7.2581     4.0478     3.0634     4.7390     1.1766     2.5121 
   H  24    7.4716     4.6200     3.6200     5.1927     1.6200     3.2380 
   H  25    6.6399     4.0478     3.0634     4.5067     1.1766     2.9083 
   H  26    1.8397     3.1408     3.3533     2.2901     4.4726     4.3433 
   H  27    1.8396     3.1408     4.0131     2.2901     5.8809     4.8708 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7321     3.6056     2.6458     0.0000 
   C  11    3.0000     4.3589     4.0000     1.7321     0.0000 
   C  12    2.6457     1.7320     1.7320     4.3589     5.5678     0.0000 
   C  13    2.6458     4.5826     3.4641     1.0000     2.0000     5.1962 
   C  14    3.6056     5.1962     4.5826     2.0000     1.0001     6.2450 
   C  15    3.4641     5.2915     4.3589     1.7320     1.7321     6.0828 
   H  16    2.2900     2.8292     3.1407     2.2901     1.8396     4.3433 
   H  17    2.2900     1.4158     2.6199     3.3533     3.5191     3.1407 
   H  18    0.6201     2.6200     1.4158     1.2347     2.7431     3.1408 
   H  19    2.6199     0.6200     2.2900     4.2100     4.8707     1.8396 
   H  20    1.4158     2.2901     0.6201     2.8292     4.3433     1.8397 
   H  21    1.2347     3.2069     2.0699     0.6200     2.2901     3.7980 
   H  22    3.3533     4.4726     4.3433     2.2901     0.6200     5.8193 
   H  23    2.9083     1.5200     2.1114     4.6403     5.6972     0.6200 
   H  24    3.2380     2.2901     2.2901     4.9340     6.1810     0.6200 
   H  25    2.5121     2.1114     1.5200     4.1517     5.5055     0.6200 
   H  26    2.8292     4.8212     3.5192     1.4157     2.6200     5.2330 
   H  27    4.2101     5.7415     5.1927     2.6200     1.4158     6.8428 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     1.0000     0.0000 
   H  16    3.1408     2.8292     3.3533     0.0000 
   H  17    4.3433     4.4726     4.8212     1.7320     0.0000 
   H  18    2.0699     3.2069     2.9435     2.4522     2.8059     0.0000 
   H  19    5.1927     5.7415     5.8808     3.2380     1.6200     3.2400 
   H  20    3.5191     4.8212     4.4726     3.6739     3.2400     1.6200 
   H  21    1.4158     2.6200     2.2901     2.4522     3.1864     0.6582 
   H  22    2.6200     1.4158     2.2901     1.7320     3.4641     3.1864 
   H  23    5.5323     6.4446     6.3723     4.3108     2.9170     3.4625 
   H  24    5.7415     6.8428     6.6486     4.9591     3.7058     3.7058 
   H  25    4.9156     6.1022     5.8449     4.4626     3.4624     2.9171 
   H  26    0.6200     2.2900     1.4158     3.6739     4.7431     2.2145 
   H  27    2.2901     0.6200     1.4158     3.2380     4.9340     3.8242 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    3.8242     2.2146     0.0000 
   H  22    4.9340     4.7432     2.8059     0.0000 
   H  23    1.4244     2.3470     4.1179     5.8870     0.0000 
   H  24    2.2900     2.2901     4.3589     6.4384     0.8768     0.0000 
   H  25    2.3470     1.4245     3.5583     5.8173     1.2400     0.8768 
   H  26    5.4399     3.4641     1.6199     3.2400     5.6264     5.7415 
   H  27    6.2700     5.4400     3.2400     1.6200     7.0254     7.4443 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    4.8869     0.0000 
   H  27    6.7128     2.8059     0.0000 



ATOMIC CHARGES
  Br   1   -0.0502897557
   N   2   -0.3144761614
   C   3    0.0313260518
   C   4    0.0313749427
   C   5   -0.0503322829
   C   6   -0.0402941506
   C   7   -0.0402941506
   C   8   -0.0570870631
   C   9   -0.0570870631
   C  10   -0.0394994053
   C  11   -0.0394994053
   C  12   -0.0397072848
   C  13   -0.0460083223
   C  14   -0.0460083223
   C  15    0.0179940308
   H  16    0.1521506853
   H  17    0.0636123303
   H  18    0.0636123303
   H  19    0.0620771955
   H  20    0.0620771955
   H  21    0.0636369422
   H  22    0.0636369422
   H  23    0.0277532920
   H  24    0.0277532920
   H  25    0.0277532920
   H  26    0.0629124224
   H  27    0.0629124224


BOND ANGLES
   3    2    4  Car  Npl  Car    120.001
   3    2   16  Car  Npl   HC    120.002
   4    2   16  Car  Npl   HC    119.998
   2    3    6  Npl  Car  Car    120.001
   2    3    7  Npl  Car  Car    120.001
   6    3    7  Car  Car  Car    119.999
   2    4   10  Npl  Car  Car    120.001
   2    4   11  Npl  Car  Car    120.001
  10    4   11  Car  Car  Car    119.998
   8    5    9  Car  Car  Car    119.999
   8    5   12  Car  Car   C3    120.001
   9    5   12  Car  Car   C3    120.001
   3    6    8  Car  Car  Car    120.001
   3    6   17  Car  Car   HC    119.998
   8    6   17  Car  Car   HC    120.002
   3    7    9  Car  Car  Car    120.001
   3    7   18  Car  Car   HC    120.002
   9    7   18  Car  Car   HC    119.997
   5    8    6  Car  Car  Car    120.001
   5    8   19  Car  Car   HC    119.998
   6    8   19  Car  Car   HC    120.002
   5    9    7  Car  Car  Car    120.001
   5    9   20  Car  Car   HC    120.002
   7    9   20  Car  Car   HC    119.997
   4   10   13  Car  Car  Car    120.001
   4   10   21  Car  Car   HC    119.998
  13   10   21  Car  Car   HC    120.001
   4   11   14  Car  Car  Car    119.998
   4   11   22  Car  Car   HC    120.002
  14   11   22  Car  Car   HC    120.000
   5   12   23  Car   C3   HC     90.000
   5   12   24  Car   C3   HC    179.974
   5   12   25  Car   C3   HC     90.000
  23   12   24   HC   C3   HC     90.000
  23   12   25   HC   C3   HC    179.974
  24   12   25   HC   C3   HC     90.000
  10   13   15  Car  Car  Car    120.001
  10   13   26  Car  Car   HC    119.998
  15   13   26  Car  Car   HC    120.002
  11   14   15  Car  Car  Car    120.001
  11   14   27  Car  Car   HC    119.998
  15   14   27  Car  Car   HC    120.001
   1   15   13   Br  Car  Car    120.001
   1   15   14   Br  Car  Car    119.999
  13   15   14  Car  Car  Car    120.001


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