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Products Information


ID: 1701407959
Supplier:Focus Synthesis LLC.

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SMILES:c1(C(F)(F)F)c(c(cc(c1)F)Br)O	
FORMULA: C7H3BrF4O
MASS: 258.9957
EXACT MASS: 257.9303396
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8299     0.0000 
   C   3    0.8250     1.4352     0.0000 
   C   4    1.4185     2.1751     0.8072     0.0000 
   C   5    1.6424     2.4723     1.4160     0.8278     0.0000 
   C   6    0.8278     1.4387     1.4262     1.6424     1.4185     0.0000 
   C   7    1.4220     2.1826     1.6349     1.4199     0.8142     0.8178 
   F   8    1.3019     0.8114     1.4572     2.2635     2.7927     2.0906 
   F   9    1.6534     0.8235     2.1922     2.9675     3.2958     2.1885 
   F  10    1.3158     0.8267     2.1022     2.7294     2.8059     1.4680 
  Br  11    2.1710     2.8455     1.4105     0.8263     1.4366     2.4686 
   O  12    1.4113     1.6352     0.8153     1.4092     2.1654     2.1668 
   F  13    2.1746     2.8571     2.4586     2.1733     1.4164     1.4184 

              C   7      F   8      F   9      F  10     Br  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   F   8    2.7181     0.0000 
   F   9    2.9716     1.0043     0.0000 
   F  10    2.2853     1.5817     0.9938     0.0000 
  Br  11    2.1772     2.7430     3.5844     3.4845     0.0000 
   O  12    2.4502     1.2107     2.1779     2.4427     1.6279     0.0000 
   F  13    0.8237     3.4750     3.5919     2.7694     2.8530     3.2739 

              F  13
              -----------
   F  13    0.0000 



ATOMIC CHARGES
   C   1    0.1129522952
   C   2    0.4216301931
   C   3    0.2058115542
   C   4    0.0756116732
   C   5    0.0395233394
   C   6    0.0367542604
   C   7    0.1407907479
   F   8   -0.1657366646
   F   9   -0.1657366646
   F  10   -0.1657366646
  Br  11   -0.0456072888
   O  12   -0.2860970918
   F  13   -0.2041596891


BOND ANGLES
   2    1    3   C3  Car  Car    120.283
   2    1    6   C3  Car  Car    120.427
   3    1    6  Car  Car  Car    119.290
   1    2    8  Car   C3    F    104.966
   1    2    9  Car   C3    F    179.238
   1    2   10  Car   C3    F    105.180
   8    2    9    F   C3    F     75.796
   8    2   10    F   C3    F    149.854
   9    2   10    F   C3    F     74.058
   1    3    4  Car  Car  Car    120.708
   1    3   12  Car  Car   O3    118.714
   4    3   12  Car  Car   O3    120.578
   3    4   11  Car  Car   Br    119.423
   3    4    5  Car  Car  Car    120.002
   5    4   11  Car  Car   Br    120.575
   4    5    7  Car  Car  Car    119.707
   1    6    7  Car  Car  Car    119.565
   5    7    6  Car  Car  Car    120.728
   5    7   13  Car  Car    F    119.707
   6    7   13  Car  Car    F    119.565


TORSION ANGLES
   8    2    1    3      0.026
   8    2    1    6    179.974
   9    2    1    3    179.974
   9    2    1    6      0.026
  10    2    1    3    179.974
  10    2    1    6      0.026
   4    3    1    2    179.974
   4    3    1    6      0.026
  12    3    1    2      0.026
  12    3    1    6    179.974
  11    4    3    1    179.974
  11    4    3   12      0.026
   5    4    3    1      0.026
   5    4    3   12    179.974
   4    5    7    6      0.026
   4    5    7   13    179.974
   7    6    1    2    179.974
   7    6    1    3      0.026
   5    7    6    1      0.026
  13    7    6    1    179.974
   7    5    4    3      0.026
   7    5    4   11    179.974