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1-Bromo-2,4,6-trifluorobenzene
1-Bromo-2,4,6-trifluorobenzene ID: API-45590
CAS:2367-76-2
Supplier:APIchem

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SMILES:Brc1c(F)cc(F)cc1F	ChemMol.com
FORMULA: C6H2BrF3
MASS: 210.9793
EXACT MASS: 209.9291967
INTERATOMIC DISTANCES

             Br   1      F   2      F   3      F   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    2.0000     0.0000 
   F   3    2.0000     3.4641     0.0000 
   F   4    4.0000     3.4641     3.4641     0.0000 
   C   5    1.0000     1.7320     1.7321     3.0000     0.0000 
   C   6    1.7320     1.0000     2.6458     2.6457     1.0000     0.0000 
   C   7    1.7321     2.6458     1.0000     2.6458     1.0001     1.7321 
   C   8    2.6457     1.7320     3.0000     1.7320     1.7320     1.0000 
   C   9    2.6458     3.0000     1.7320     1.7321     1.7321     2.0000 
   C  10    3.0000     2.6457     2.6458     1.0000     2.0000     1.7320 
   H  11    3.1407     1.8397     3.6200     1.8396     2.2900     1.4158 
   H  12    3.1408     3.6200     1.8397     1.8397     2.2901     2.6200 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     1.0001     0.0000 
   H  11    2.6200     0.6200     2.2901     1.4157     0.0000 
   H  12    1.4158     2.2901     0.6200     1.4158     2.8059     0.0000 




ATOMIC CHARGES
  Br   1   -0.0443524197
   F   2   -0.2041438201
   F   3   -0.2041438201
   F   4   -0.2053023032
   C   5    0.0882646148
   C   6    0.1427805907
   C   7    0.1427805907
   C   8    0.0100791512
   C   9    0.0100791512
   C  10    0.1289076958
   H  11    0.0675252845
   H  12    0.0675252845


BOND ANGLES
   1    5    6   Br  Car  Car    120.001
   1    5    7   Br  Car  Car    119.998
   6    5    7  Car  Car  Car    120.001
   2    6    5    F  Car  Car    119.999
   2    6    8    F  Car  Car    120.001
   5    6    8  Car  Car  Car    120.001
   3    7    5    F  Car  Car    120.001
   3    7    9    F  Car  Car    120.001
   5    7    9  Car  Car  Car    119.998
   6    8   10  Car  Car  Car    120.001
   6    8   11  Car  Car   HC    120.002
  10    8   11  Car  Car   HC    119.998
   7    9   10  Car  Car  Car    119.998
   7    9   12  Car  Car   HC    120.002
  10    9   12  Car  Car   HC    120.000
   4   10    8    F  Car  Car    120.001
   4   10    9    F  Car  Car    119.998
   8   10    9  Car  Car  Car    120.001


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