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Products Information


ID: 1701407862
Supplier:Focus Synthesis LLC.

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SMILES:C(F)(F)COCc1ccc(Br)cc1	
FORMULA: C9H9BrF2O
MASS: 251.0680
EXACT MASS: 249.9804833
INTERATOMIC DISTANCES

              C   1      C   2      O   3      F   4      F   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    4.0492     0.0000 
   O   3    1.3051     2.8028     0.0000 
   F   4    0.8150     4.6069     2.0185     0.0000 
   F   5    0.8197     3.6195     1.2484     1.0043     0.0000 
   C   6    2.6126     1.6500     1.3076     3.3031     2.4224     0.0000 
  Br   7    4.8190     0.8250     3.6015     5.3312     4.3311     2.4750 
   C   8    4.0280     0.8161     2.7250     4.6872     3.7543     1.4238 
   C   9    3.4240     0.8305     2.2762     3.9034     2.9014     1.4321 
   C  10    3.3822     1.4238     2.0863     4.1004     3.2370     0.8161 
   C  11    2.6342     1.4321     1.4519     3.1749     2.1913     0.8305 
   C  12    0.8277     3.5997     0.8250     1.6426     1.3100     2.0221 
   C  13    2.0257     2.4667     0.8259     2.7966     2.0742     0.8167 
   H  14    0.8167     4.8098     2.0145     0.9850     1.5809     3.2968 

             Br   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Br   7    0.0000 
   C   8    1.4238     0.0000 
   C   9    1.4321     1.4250     0.0000 
   C  10    2.1794     0.8250     1.6466     0.0000 
   C  11    2.1848     1.6466     0.8250     1.4250     0.0000 
   C  12    4.4084     3.4402     3.1007     2.7204     2.2760     0.0000 
   C  13    3.2917     2.1716     2.1770     1.4166     1.4250     1.3091 
   H  14    5.5954     4.7205     4.2183     4.0188     3.4149     1.3010 

              C  13      H  14
              ----------------------
   C  13    0.0000 
   H  14    2.6101     0.0000 



ATOMIC CHARGES
   C   1    0.2737785208
   C   2    0.0345481191
   O   3   -0.3435604916
   F   4   -0.2058904653
   F   5   -0.2058904653
   C   6    0.0072994986
  Br   7   -0.0489991402
   C   8    0.0064505952
   C   9    0.0064505952
   C  10   -0.0013469997
   C  11   -0.0013469997
   C  12    0.2046408144
   C  13    0.1688176731
   H  14    0.1050487455


BOND ANGLES
   4    1    5    F   C3    F     75.811
   4    1   12    F   C3   C3    178.849
   4    1   14    F   C3   HC     74.268
   5    1   12    F   C3   C3    105.340
   5    1   14    F   C3   HC    150.079
  12    1   14   C3   C3   HC    104.581
   7    2    9   Br  Car  Car    119.782
   8    2    9  Car  Car  Car    119.858
   7    2    8   Br  Car  Car    120.361
  12    3   13   C3   O3   C3    104.931
  10    6   13  Car  Car   C3    120.361
  11    6   13  Car  Car   C3    119.782
  10    6   11  Car  Car  Car    119.858
   2    8   10  Car  Car  Car    120.361
   2    9   11  Car  Car  Car    119.782
   6   10    8  Car  Car  Car    120.361
   6   11    9  Car  Car  Car    119.782
   1   12    3   C3   C3   O3    104.299
   3   13    6   O3   C3  Car    105.507


TORSION ANGLES
   7    2    9   11    179.974
   8    2    9   11      0.026
  13    3   12    1    179.974
  10    6   13    3    179.974
  11    6   13    3      0.026
   2    8   10    6      0.026
   2    9   11    6      0.026
   8   10    6   13    179.974
   8   10    6   11      0.026
   9   11    6   13    179.974
   9   11    6   10      0.026
   3   12    1    4    179.974
   3   12    1    5      0.026
   3   12    1   14    179.974
   6   13    3   12    179.974
   9    2    8   10      0.026
   7    2    8   10    179.974