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p-nitrobenzyl bromide
p-nitrobenzyl bromide ID: B187209
CAS:100-11-8
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[N+](=O)(c1ccc(cc1)CBr)[O-]	
FORMULA: C7H6BrNO2
MASS: 216.0320
EXACT MASS: 214.9581904
INTERATOMIC DISTANCES

              N   1      C   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7504     0.0000 
   O   3    0.7500     1.2993     0.0000 
   O   4    0.7504     1.3000     1.2993     0.0000 
   C   5    1.2921     0.7417     1.9766     1.4967     0.0000 
   C   6    1.3000     0.7504     1.5008     1.9857     1.2921     0.0000 
   C   7    1.9787     1.2921     2.5914     2.2471     0.7504     1.4917 
   C   8    1.9842     1.3000     2.2471     2.6000     1.5008     0.7463 
   C   9    2.2471     1.4967     2.6995     2.7037     1.3000     1.2921 
  Br  10    3.4365     2.7037     3.7479     3.9699     2.6000     2.2471 
   C  11    2.9975     2.2471     3.4330     3.4365     1.9857     1.9787 

              C   7      C   8      C   9     Br  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    1.2993     0.0000 
   C   9    0.7504     0.7500     0.0000 
  Br  10    1.9857     1.5008     1.3000     0.0000 
   C  11    1.3000     1.2993     0.7504     0.7504     0.0000 



ATOMIC CHARGES
   N   1    0.0809136594
   C   2    0.2900374826
   O   3   -0.5760073424
   O   4    0.0414810530
   C   5    0.0749728982
   C   6    0.0749728982
   C   7    0.0028992252
   C   8    0.0028992252
   C   9   -0.0103499786
  Br  10   -0.0756130587
   C  11    0.0937939380


BOND ANGLES
   2    1    3  Car  Ntr   O-    119.982
   2    1    4  Car  Ntr   O2    120.037
   3    1    4   O-  Ntr   O2    119.982
   1    2    5  Ntr  Car  Car    119.982
   1    2    6  Ntr  Car  Car    120.037
   5    2    6  Car  Car  Car    119.982
   2    5    7  Car  Car  Car    119.982
   2    6    8  Car  Car  Car    120.589
   5    7    9  Car  Car  Car    120.037
   6    8    9  Car  Car  Car    119.430
   8    9   11  Car  Car   C3    119.982
   7    9    8  Car  Car  Car    119.982
   7    9   11  Car  Car   C3    120.037
   9   11   10  Car   C3   Br    120.037


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    4      0.026
   6    2    1    3      0.026
   6    2    1    4    179.974
   7    5    2    1    179.974
   7    5    2    6      0.026
   8    6    2    1    179.974
   8    6    2    5      0.026
   9    7    5    2      0.026
   9    8    6    2      0.026
  11    9    8    6    179.974
   7    9    8    6      0.026
  10   11    9    8      0.026
  10   11    9    7    179.974
   5    7    9    8      0.026
   5    7    9   11    179.974