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Products Information

3-Bromophenethylamine
3-Bromophenethylamine ID: B187302
CAS:58971-11-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(Br)cccc1CCN	
FORMULA: C8H10BrN
MASS: 200.0757
EXACT MASS: 198.9996613
INTERATOMIC DISTANCES

              C   1      C   2     Br   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0006     0.0000 
  Br   3    1.7375     1.0041     0.0000 
   N   4    3.4625     4.3580     5.2000     0.0000 
   C   5    0.9969     1.7292     2.6476     2.6476     0.0000 
   C   6    2.0000     1.7324     2.6493     3.9986     1.7303     0.0000 
   C   7    1.7324     1.0000     1.7344     4.5817     1.9975     1.0006 
   C   8    1.7303     1.9975     3.0017     3.0017     1.0000     0.9969 
   C   9    2.6435     3.4625     4.3621     1.0006     1.7333     2.9980 
   C  10    1.7250     2.6395     3.4625     1.7375     0.9969     2.6411 

              C   7      C   8      C   9      C  10
              --------------------------------------------
   C   7    0.0000 
   C   8    1.7292     0.0000 
   C   9    3.6040     2.0011     0.0000 
   C  10    2.9945     1.7303     1.0041     0.0000 



ATOMIC CHARGES
   C   1    0.0024762822
   C   2    0.0342536412
  Br   3   -0.0490090423
   N   4   -0.1310185292
   C   5   -0.0201967120
   C   6    0.0001832358
   C   7    0.0066755943
   C   8   -0.0041890845
   C   9    0.1139710979
   C  10    0.0468535165


BOND ANGLES
   2    1    5  Car  Car  Car    119.918
   1    2    3  Car  Car   Br    120.156
   1    2    7  Car  Car  Car    119.981
   3    2    7   Br  Car  Car    119.864
   1    5    8  Car  Car  Car    120.101
   1    5   10  Car  Car   C3    119.797
   8    5   10  Car  Car   C3    120.101
   7    6    8  Car  Car  Car    119.918
   2    7    6  Car  Car  Car    119.981
   5    8    6  Car  Car  Car    120.101
   4    9   10   N3   C3   C3    120.156
   5   10    9  Car   C3   C3    120.035


TORSION ANGLES
   3    2    1    5    179.974
   7    2    1    5      0.026
   8    5    1    2      0.026
  10    5    1    2    179.974
   7    6    8    5      0.026
   6    7    2    1      0.026
   6    7    2    3    179.974
   6    8    5    1      0.026
   6    8    5   10    179.974
   4    9   10    5    179.974
   9   10    5    1    179.974
   9   10    5    8      0.026
   2    7    6    8      0.026