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(4-bromo-2-nitrophenyl)methanol
(4-bromo-2-nitrophenyl)methanol ID: B187173
CAS:22996-19-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1c(ccc(c1[N+](=O)[O-])CO)Br	
FORMULA: C7H6BrNO3
MASS: 232.0314
EXACT MASS: 230.9531051
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7441     0.0000 
   C   3    1.2873     0.7433     0.0000 
   C   4    1.4840     1.2854     0.7413     0.0000 
   C   5    1.2814     1.4846     1.2883     0.7472     0.0000 
   C   6    0.7407     1.2869     1.4864     1.2870     0.7384     0.0000 
   C   7    1.9601     2.2275     1.9666     1.2902     0.7428     1.2825 
   O   8    2.5686     2.6779     2.2300     1.4887     1.2872     1.9613 
  Br   9    1.2876     0.7428     1.2880     1.9647     2.2274     1.9649 
   N  10    1.2829     1.9639     2.2280     1.9654     1.2820     0.7416 
   O  11    1.9621     2.5737     2.6812     2.2335     1.4863     1.2868 
   O  12    1.4857     2.2298     2.6818     2.5780     1.9661     1.2910 

              C   7      O   8     Br   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.7427     0.0000 
  Br   9    2.9703     3.4045     0.0000 
   N  10    1.4807     2.2234     2.5705     0.0000 
   O  11    1.2871     1.9652     3.2366     0.7413     0.0000 
   O  12    2.2292     2.9719     2.6763     0.7486     1.2872     0.0000 




ATOMIC CHARGES
   C   1    0.0816871991
   C   2    0.0406571883
   C   3    0.0068557386
   C   4    0.0048695986
   C   5    0.0799624971
   C   6    0.2889035571
   C   7    0.2146685824
   O   8   -0.2149497598
  Br   9   -0.0487930915
   N  10    0.0806812534
   O  11   -0.5760146482
   O  12    0.0414718849


BOND ANGLES
   2    1    6  Car  Car  Car    120.161
   1    2    3  Car  Car  Car    119.867
   3    2    9  Car  Car   Br    120.149
   1    2    9  Car  Car   Br    119.985
   2    3    4  Car  Car  Car    119.948
   3    4    5  Car  Car  Car    119.878
   4    5    6  Car  Car  Car    120.064
   4    5    7  Car  Car   C3    119.971
   6    5    7  Car  Car   C3    119.964
   5    6   10  Car  Car  Ntr    120.043
   1    6   10  Car  Car  Ntr    119.875
   1    6    5  Car  Car  Car    120.082
   5    7    8  Car   C3   O3    120.105
   6   10   11  Car  Ntr   O-    120.392
   6   10   12  Car  Ntr   O2    120.080
  11   10   12   O-  Ntr   O2    119.528


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