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1-(2-bromoethyl)pyrrole
1-(2-bromoethyl)pyrrole ID: AN-3809
CAS:78358-86-8
Supplier:AN PharmaTech Co Ltd

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SMILES:BrCCn1cccc1	11651225
FORMULA: C6H8BrN
MASS: 174.0384
EXACT MASS: 172.9840113
INTERATOMIC DISTANCES

             Br   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    2.6457     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    3.5129     1.0000     1.7820     0.0000 
   C   5    3.0883     1.0000     1.7820     1.6180     0.0000 
   C   6    1.0000     1.7320     1.0000     2.6767     2.0886     0.0000 
   C   7    4.2636     1.6180     2.5876     0.9999     1.6180     3.3317 
   C   8    4.0553     1.6180     2.5876     1.6180     0.9999     3.0608 
   H   9    1.4156     1.5967     0.6200     2.2510     2.3986     1.0813 
   H  10    2.1828     1.0813     0.6200     1.4934     2.0509     1.5967 
   H  11    3.6765     1.4537     1.9763     0.6200     2.2160     2.9537 
   H  12    2.9448     1.4536     1.9762     2.2159     0.6200     1.9696 
   H  13    1.5967     1.4155     1.0812     2.4138     1.5290     0.6200 
   H  14    1.0812     2.1829     1.5968     3.1693     2.2948     0.6200 
   H  15    4.8590     2.2159     3.1609     1.4537     2.2159     3.9406 
   H  16    4.5404     2.2159     3.1609     2.2159     1.4537     3.5404 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   H   9    3.1346     3.2016     0.0000 
   H  10    2.4337     2.6729     0.7970     0.0000 
   H  11    1.4537     2.2160     2.3073     1.5105     0.0000 
   H  12    2.2159     1.4536     2.5515     2.3869     2.7973     0.0000 
   H  13    2.9194     2.5233     1.4515     1.6888     2.8035     1.3522 
   H  14    3.7158     3.2946     1.6889     2.2064     3.5047     2.0054 
   H  15    0.6200     1.4537     3.6813     2.9438     1.7288     2.7972 
   H  16    1.4537     0.6200     3.7795     3.2828     2.7973     1.7288 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    3.5386     4.3346     0.0000 
   H  16    2.9655     3.6991     1.7288     0.0000 



ATOMIC CHARGES
  Br   1   -0.0899399458
   N   2   -0.3524735304
   C   3    0.0323185847
   C   4    0.0046032234
   C   5    0.0046032234
   C   6    0.0212986935
   C   7   -0.0442227284
   C   8   -0.0442227284
   H   9    0.0499575188
   H  10    0.0499575188
   H  11    0.0808776003
   H  12    0.0808776003
   H  13    0.0399369006
   H  14    0.0399369006
   H  15    0.0632455842
   H  16    0.0632455842


BOND ANGLES
   3    2    4   C3  Nar  Car    126.001
   3    2    5   C3  Nar  Car    126.001
   4    2    5  Car  Nar  Car    107.997
   2    3    6  Nar   C3   C3    120.001
   2    3    9  Nar   C3   HC    159.996
   2    3   10  Nar   C3   HC     80.006
   6    3    9   C3   C3   HC     80.004
   6    3   10   C3   C3   HC    159.993
   9    3   10   HC   C3   HC     79.990
   2    4    7  Nar  Car  Car    108.001
   2    4   11  Nar  Car   HC    125.999
   7    4   11  Car  Car   HC    126.000
   2    5    8  Nar  Car  Car    108.001
   2    5   12  Nar  Car   HC    125.996
   8    5   12  Car  Car   HC    126.002
   1    6    3   Br   C3   C3    120.001
   1    6   13   Br   C3   HC    160.004
   1    6   14   Br   C3   HC     79.997
   3    6   13   C3   C3   HC     79.995
   3    6   14   C3   C3   HC    160.002
  13    6   14   HC   C3   HC     80.007
   4    7    8  Car  Car  Car    108.000
   4    7   15  Car  Car   HC    126.002
   8    7   15  Car  Car   HC    125.997
   5    8    7  Car  Car  Car    108.000
   5    8   16  Car  Car   HC    126.002
   7    8   16  Car  Car   HC    125.997


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