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1-(3-Bromophenyl)-1H-pyrrole
1-(3-Bromophenyl)-1H-pyrrole ID: API-28627
CAS:107302-22-7
Supplier:APIchem

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SMILES:Brc1cc(n2cccc2)ccc1	ChemMol.com
FORMULA: C10H8BrN
MASS: 222.0812
EXACT MASS: 220.9840113
INTERATOMIC DISTANCES

             Br   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    3.4641     0.0000 
   C   3    2.6457     1.0000     0.0000 
   C   4    3.7046     1.0000     1.7820     0.0000 
   C   5    4.3965     1.0001     1.7821     1.6181     0.0000 
   C   6    1.7320     1.7320     1.0000     2.0886     2.6767     0.0000 
   C   7    3.0000     1.7321     1.0001     2.6767     2.0886     1.7321 
   C   8    5.0579     1.6180     2.5876     1.6180     1.0000     3.3317 
   C   9    4.7030     1.6180     2.5876     0.9999     1.6181     3.0608 
   C  10    1.0000     2.6457     1.7320     3.0883     3.5129     1.0000 
   C  11    2.6458     2.6458     1.7321     3.5129     3.0883     2.0000 
   C  12    1.7320     3.0000     2.0000     3.6779     3.6779     1.7320 
   H  13    3.4125     1.4536     1.9762     0.6200     2.2160     1.9696 
   H  14    4.6190     1.4537     1.9763     2.2160     0.6200     2.9537 
   H  15    1.8397     1.8396     1.4157     1.8744     2.8379     0.6200 
   H  16    3.6200     1.8397     1.4158     2.8379     1.8744     2.2901 
   H  17    5.1145     2.2159     3.1609     1.4537     2.2160     3.5404 
   H  18    5.6699     2.2160     3.1609     2.2160     1.4537     3.9407 
   H  19    3.1408     3.1408     2.2901     4.0544     3.4493     2.6200 
   H  20    1.8396     3.6200     2.6200     4.2849     4.2849     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0608     0.0000 
   C   9    3.3317     1.0000     0.0000 
   C  10    2.0000     4.2636     4.0553     0.0000 
   C  11    1.0000     4.0554     4.2636     1.7321     0.0000 
   C  12    1.7321     4.5663     4.5663     1.0000     1.0001     0.0000 
   H  13    2.9537     2.2159     1.4536     2.9448     3.6765     3.6729 
   H  14    1.9696     1.4537     2.2160     3.6765     2.9448     3.6729 
   H  15    2.2901     3.3268     2.8743     1.4158     2.6200     2.2900 
   H  16    0.6200     2.8743     3.3268     2.6200     1.4158     2.2901 
   H  17    3.9407     1.4537     0.6200     4.5404     4.8590     5.1140 
   H  18    3.5404     0.6201     1.4538     4.8590     4.5404     5.1140 
   H  19    1.4158     4.4416     4.7469     2.2901     0.6200     1.4158 
   H  20    2.2901     5.1830     5.1830     1.4158     1.4158     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.7973     0.0000 
   H  15    1.5862     3.2195     0.0000 
   H  16    3.2195     1.5862     2.8059     0.0000 
   H  17    1.7288     2.7973     3.2750     3.9467     0.0000 
   H  18    2.7973     1.7288     3.9467     3.2750     1.7289     0.0000 
   H  19    4.2578     3.2062     3.2400     1.6200     5.3542     4.8802 
   H  20    4.2528     4.2528     2.8059     2.8059     5.7260     5.7260 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 



ATOMIC CHARGES
  Br   1   -0.0502247709
   N   2   -0.3229956122
   C   3    0.0470439560
   C   4    0.0097983637
   C   5    0.0097983637
   C   6   -0.0238790175
   C   7   -0.0377954696
   C   8   -0.0438428494
   C   9   -0.0438428494
   C  10    0.0198350532
   C  11   -0.0587608376
   C  12   -0.0476304375
   H  13    0.0812648331
   H  14    0.0812648331
   H  15    0.0649221696
   H  16    0.0638193717
   H  17    0.0632569389
   H  18    0.0632569389
   H  19    0.0618543664
   H  20    0.0628566557


BOND ANGLES
   3    2    4  Car  Nar  Car    126.001
   3    2    5  Car  Nar  Car    125.998
   4    2    5  Car  Nar  Car    108.001
   2    3    6  Nar  Car  Car    120.001
   2    3    7  Nar  Car  Car    119.998
   6    3    7  Car  Car  Car    120.001
   2    4    9  Nar  Car  Car    108.001
   2    4   13  Nar  Car   HC    125.996
   9    4   13  Car  Car   HC    126.002
   2    5    8  Nar  Car  Car    107.992
   2    5   14  Nar  Car   HC    126.000
   8    5   14  Car  Car   HC    126.008
   3    6   10  Car  Car  Car    120.001
   3    6   15  Car  Car   HC    119.998
  10    6   15  Car  Car   HC    120.002
   3    7   11  Car  Car  Car    119.998
   3    7   16  Car  Car   HC    120.000
  11    7   16  Car  Car   HC    120.002
   5    8    9  Car  Car  Car    108.006
   5    8   18  Car  Car   HC    125.990
   9    8   18  Car  Car   HC    126.005
   4    9    8  Car  Car  Car    108.000
   4    9   17  Car  Car   HC    126.002
   8    9   17  Car  Car   HC    125.997
   1   10    6   Br  Car  Car    120.001
   1   10   12   Br  Car  Car    119.999
   6   10   12  Car  Car  Car    120.001
   7   11   12  Car  Car  Car    119.998
   7   11   19  Car  Car   HC    120.002
  12   11   19  Car  Car   HC    120.000
  10   12   11  Car  Car  Car    120.001
  10   12   20  Car  Car   HC    120.001
  11   12   20  Car  Car   HC    119.998


TORSION ANGLES
   4    2    3    6      0.026
   4    2    3    7    179.974
   5    2    3    6    179.974
   5    2    3    7      0.026
   3    2    4    9    179.974
   3    2    4   13      0.026
   5    2    4    9      0.026
   5    2    4   13    179.974
   3    2    5    8    179.974
   3    2    5   14      0.026
   4    2    5    8      0.026
   4    2    5   14    179.974
   2    3    6   10    179.974
   2    3    6   15      0.026
   7    3    6   10      0.026
   7    3    6   15    179.974
   2    3    7   11    179.974
   2    3    7   16      0.026
   6    3    7   11      0.026
   6    3    7   16    179.974
   2    4    9    8      0.026
   2    4    9   17    179.974
  13    4    9    8    179.974
  13    4    9   17      0.026
   2    5    8    9      0.026
   2    5    8   18    179.974
  14    5    8    9    179.974
  14    5    8   18      0.026
   3    6   10    1    179.974
   3    6   10   12      0.026
  15    6   10    1      0.026
  15    6   10   12    179.974
   3    7   11   12      0.026
   3    7   11   19    179.974
  16    7   11   12    179.974
  16    7   11   19      0.026
   5    8    9    4      0.026
   5    8    9   17    179.974
  18    8    9    4    179.974
  18    8    9   17      0.026
   1   10   12   11    179.974
   1   10   12   20      0.026
   6   10   12   11      0.026
   6   10   12   20    179.974
   7   11   12   10      0.026
   7   11   12   20    179.974
  19   11   12   10    179.974
  19   11   12   20      0.026