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Products Information


ID: 1701407886
Supplier:Focus Synthesis LLC.

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SMILES:c1(c(=O)ccc(cc1)Br)OC	
FORMULA: C8H7BrO2
MASS: 215.0440
EXACT MASS: 213.9629415
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8236     0.0000 
   C   3    0.8207     1.4863     0.0000 
   C   4    1.4877     0.8242     1.8634     0.0000 
   C   5    1.8481     1.8505     1.4912     1.4932     0.0000 
   C   6    1.4776     1.8471     0.8259     1.8579     0.8250     0.0000 
   C   7    1.8491     1.4837     1.8584     0.8298     0.8251     1.4851 
   O   8    1.4037     0.8250     2.1960     1.3847     2.6592     2.6595 
  Br   9    2.6692     2.6524     2.2242     2.1731     0.8275     1.4331 
   O  10    0.8309     1.3433     1.4452     2.1499     2.6760     2.2280 
   C  11    1.3117     2.0465     1.4824     2.7915     2.9447     2.3012 

              C   7      O   8     Br   9      O  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   O   8    2.1844     0.0000 
  Br   9    1.3653     3.4430     0.0000 
   O  10    2.6454     1.4601     3.4931     0.0000 
   C  11    3.1255     2.2808     3.7046     0.8233     0.0000 



ATOMIC CHARGES
   C   1    0.1773821694
   C   2    0.2292937587
   C   3    0.0407268279
   C   4    0.0457202939
   C   5    0.0347701715
   C   6    0.0099155286
   C   7    0.0100839729
   O   8   -0.2833229079
  Br   9   -0.0489963055
   O  10   -0.4681974360
   C  11    0.2526239265


BOND ANGLES
   2    1    3  Car  Car  Car    129.343
   2    1   10  Car  Car   O3    108.563
   3    1   10  Car  Car   O3    122.095
   1    2    4  Car  Car  Car    129.068
   1    2    8  Car  Car   O2    116.729
   4    2    8  Car  Car   O2    114.202
   1    3    6  Car  Car  Car    127.622
   2    4    7  Car  Car  Car    127.554
   6    5    9  Car  Car   Br    120.274
   6    5    7  Car  Car  Car    128.317
   7    5    9  Car  Car   Br    111.409
   3    6    5  Car  Car  Car    129.181
   4    7    5  Car  Car  Car    128.915
   1   10   11  Car   O3   C3    104.931


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