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Products Information

m-bromonitrobenzene
m-bromonitrobenzene ID: B187203
CAS:585-79-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[N+](=O)(c1cc(Br)ccc1)[O-]	
FORMULA: C6H4BrNO2
MASS: 202.0055
EXACT MASS: 200.9425404
INTERATOMIC DISTANCES

              N   1      C   2      C   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7411     0.0000 
   C   3    1.2843     0.7417     0.0000 
   O   4    0.7375     1.2807     1.9581     0.0000 
   O   5    0.7375     1.2792     1.4787     1.2786     0.0000 
   C   6    1.9587     1.2822     0.7375     2.5629     2.2162     0.0000 
  Br   7    2.5629     1.9568     1.2786     3.2230     2.6639     0.7375 
   C   8    1.2792     0.7375     1.2822     1.4766     1.9522     1.4833 
   C   9    1.9604     1.2833     1.4822     2.2213     2.5625     1.2864 
   C  10    2.2233     1.4822     1.2833     2.6699     2.6677     0.7447 

             Br   7      C   8      C   9      C  10
              --------------------------------------------
  Br   7    0.0000 
   C   8    2.2208     0.0000 
   C   9    1.9595     0.7447     0.0000 
   C  10    1.2827     1.2864     0.7417     0.0000 



ATOMIC CHARGES
   N   1    0.0809309249
   C   2    0.2905518064
   C   3    0.0819454086
   O   4   -0.5760071785
   O   5    0.0414812592
   C   6    0.0406760368
  Br   7   -0.0487928332
   C   8    0.0753014219
   C   9    0.0068110142
   C  10    0.0071021397


BOND ANGLES
   2    1    4  Car  Ntr   O-    120.021
   2    1    5  Car  Ntr   O2    119.795
   4    1    5   O-  Ntr   O2    120.184
   1    2    3  Ntr  Car  Car    120.021
   1    2    8  Ntr  Car  Car    119.795
   3    2    8  Car  Car  Car    120.184
   2    3    6  Car  Car  Car    120.184
   3    6    7  Car  Car   Br    120.184
   3    6   10  Car  Car  Car    119.952
   7    6   10   Br  Car  Car    119.863
   2    8    9  Car  Car  Car    119.952
   8    9   10  Car  Car  Car    119.863
   6   10    9  Car  Car  Car    119.863


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