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Products Information


ID: 1701407958
Supplier:Focus Synthesis LLC.

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SMILES:c1(c(F)cccc1Br)OCC=C	
FORMULA: C9H8BrFO
MASS: 231.0616
EXACT MASS: 229.9742551
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8264     0.0000 
   C   3    0.8192     1.4333     0.0000 
   C   4    2.0266     2.7250     2.2760     0.0000 
   C   5    2.7274     3.4811     2.7982     0.8233     0.0000 
   O   6    0.8378     1.4254     1.4421     1.3068     2.0924     0.0000 
   F   7    1.4334     0.8254     2.1859     2.8894     3.7030     1.6358 
  Br   8    1.4168     2.1777     0.8183     1.9646     2.2720     1.6574 
   C   9    1.6501     1.4290     1.4456     3.6105     4.2141     2.4875 
   C  10    1.3091     2.0922     1.4519     0.8250     1.4238     0.8347 
   C  11    1.4208     1.6538     0.8250     3.1007     3.5979     2.1929 
   C  12    1.4250     0.8250     1.6538     3.4438     4.1512     2.1820 

              F   7     Br   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
  Br   8    2.8500     0.0000 
   C   9    2.1815     2.1978     0.0000 
   C  10    2.4494     1.2098     2.8144     0.0000 
   C  11    2.4792     1.4275     0.8455     2.2762     0.0000 
   C  12    1.4316     2.4720     0.8167     2.7296     1.4333     0.0000 




ATOMIC CHARGES
   C   1    0.1723585106
   C   2    0.1743229351
   C   3    0.0707335994
   C   4    0.0206639895
   C   5   -0.0011050481
   O   6   -0.4678829428
   F   7   -0.2009524041
  Br   8   -0.0457687248
   C   9    0.0030153974
   C  10    0.2319190456
   C  11    0.0098866818
   C  12    0.0328089605


BOND ANGLES
   2    1    3  Car  Car  Car    121.152
   2    1    6  Car  Car   O3    117.860
   3    1    6  Car  Car   O3    120.989
   1    2    7  Car  Car    F    120.397
   1    2   12  Car  Car  Car    119.282
   7    2   12    F  Car  Car    120.321
   1    3    8  Car  Car   Br    119.820
   1    3   11  Car  Car  Car    119.566
   8    3   11   Br  Car  Car    120.614
   5    4   10   C2   C2   C3    119.492
   1    6   10  Car   O3   C3    103.028
  11    9   12  Car  Car  Car    119.139
   4   10    6   C2   C3   O3    103.874
   3   11    9  Car  Car  Car    119.849
   2   12    9  Car  Car  Car    121.012


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