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Products Information


ID: 1701407944
Supplier:Focus Synthesis LLC.

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SMILES:c1(c(F)cccc1Br)OCCC	
FORMULA: C9H10BrFO
MASS: 233.0775
EXACT MASS: 231.9899052
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      F   5     Br   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8254     0.0000 
   C   3    0.8254     1.4250     0.0000 
   O   4    0.8250     1.4295     1.4337     0.0000 
   F   5    1.4375     0.8404     2.1916     1.6497     0.0000 
  Br   6    1.4250     2.1793     0.8296     1.6461     2.8625     0.0000 
   C   7    1.6500     1.4243     1.4243     2.4750     2.1946     2.1865 
   C   8    1.4316     0.8250     1.6466     2.1847     1.4450     2.4762 
   C   9    1.4316     1.6466     0.8250     2.1874     2.4870     1.4388 
   C  10    1.3142     2.1009     1.4649     0.8299     2.4625     1.2134 
   C  11    2.0298     2.7354     2.2887     1.3117     2.9016     1.9686 
   C  12    2.7296     3.4881     2.8113     2.0920     3.7121     2.2761 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8212     0.0000 
   C   9    0.8212     1.4250     0.0000 
   C  10    2.8108     2.7400     2.2890     0.0000 
   C  11    3.6078     3.4551     3.1134     0.8250     0.0000 
   C  12    4.2081     4.1596     3.6110     1.4218     0.8197     0.0000 




ATOMIC CHARGES
   C   1    0.1718567982
   C   2    0.1743063782
   C   3    0.0707170219
   O   4   -0.4726954157
   F   5   -0.2009526250
  Br   6   -0.0457689392
   C   7    0.0030153957
   C   8    0.0328087401
   C   9    0.0098864683
   C  10    0.2055331745
   C  11    0.0473402419
   C  12    0.0039527611


BOND ANGLES
   2    1    3  Car  Car  Car    119.358
   2    1    4  Car  Car   O3    120.029
   3    1    4  Car  Car   O3    120.613
   1    2    5  Car  Car    F    119.300
   1    2    8  Car  Car  Car    120.321
   5    2    8    F  Car  Car    120.379
   1    3    6  Car  Car   Br    118.863
   1    3    9  Car  Car  Car    120.321
   6    3    9   Br  Car  Car    120.816
   1    4   10  Car   O3   C3    105.138
   8    7    9  Car  Car  Car    120.370
   2    8    7  Car  Car  Car    119.815
   3    9    7  Car  Car  Car    119.815
   4   10   11   O3   C3   C3    104.853
  10   11   12   C3   C3   C3    119.639


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