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4-FLUORO-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID
4-FLUORO-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID
ID: BP-12125
CAS:182344-23-6
Supplier:BroadPharm

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SMILES:c1(C(F)(F)F)cc(B(O)O)ccc1F	
FORMULA: C7H5BF4O2
MASS: 207.9180
EXACT MASS: 208.0318727
INTERATOMIC DISTANCES

              C   1      C   2      C   3      B   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5008     0.0000 
   C   3    1.5008     2.6000     0.0000 
   B   4    3.9715     5.2000     2.6000     0.0000 
   C   5    2.6000     3.9715     1.5008     1.5008     0.0000 
   C   6    1.5000     2.5986     2.5986     4.5025     3.0017     0.0000 
   C   7    3.0017     4.5025     2.5986     2.5986     1.5000     2.6000 
   F   8    2.3741     1.4929     2.6408     5.0238     4.1402     3.8028 
   F   9    2.9919     1.5026     4.0451     6.6323     5.4605     3.8716 
   F  10    2.0280     1.5025     3.5087     5.9903     4.5745     2.1273 
   C  11    2.5986     3.9699     3.0000     3.9699     2.5986     1.5008 
   O  12    5.1917     6.5349     3.9633     1.4936     2.5917     5.4040 
   O  13    4.5025     5.4120     3.0017     1.5000     2.5986     5.4104 
   F  14    2.5986     3.0000     3.9699     6.0033     4.5025     1.5008 

              C   7      F   8      F   9      F  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   F   8    5.0957     0.0000 
   F   9    5.9878     2.0257     0.0000 
   F  10    4.6194     2.9842     2.0305     0.0000 
   C  11    1.5008     4.9622     5.3327     3.6243     0.0000 
   O  12    2.9945     6.4857     8.0044     7.1513     4.4953     0.0000 
   O  13    3.9689     4.8129     6.6858     6.4978     5.1971     2.5944 
   F  14    3.9715     4.4586     3.7859     1.7557     2.6000     6.8706 

              O  13      F  14
              ----------------------
   O  13    0.0000 
   F  14    6.8768     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   B   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   F   8    0.0000000000
   F   9    0.0000000000
   F  10    0.0000000000
   C  11    0.0000000000
   O  12    0.0000000000
   O  13    0.0000000000
   F  14    0.0000000000


BOND ANGLES
   2    1    3   C3  Car  Car    120.037
   2    1    6   C3  Car  Car    119.982
   3    1    6  Car  Car  Car    119.982
   1    2    8  Car   C3    F    104.937
   1    2    9  Car   C3    F    169.961
   1    2   10  Car   C3    F     84.948
   8    2    9    F   C3    F     85.102
   8    2   10    F   C3    F    170.115
   9    2   10    F   C3    F     85.013
   1    3    5  Car  Car  Car    120.037
   5    4   12  Car   B2   O3    119.878
   5    4   13  Car   B2   O3    119.982
  12    4   13   O3   B2   O3    120.141
   3    5    4  Car  Car   B2    120.037
   4    5    7   B2  Car  Car    119.982
   3    5    7  Car  Car  Car    119.982
   1    6   11  Car  Car  Car    119.982
   1    6   14  Car  Car    F    119.982
  11    6   14  Car  Car    F    120.037
   5    7   11  Car  Car  Car    119.982
   6   11    7  Car  Car  Car    120.037


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
   5    3    1    2    179.974
   5    3    1    6      0.026
  12    4    5    3    179.974
  12    4    5    7      0.026
  13    4    5    3      0.026
  13    4    5    7    179.974
   4    5    3    1    179.974
   7    5    3    1      0.026
  11    6    1    2    179.974
  11    6    1    3      0.026
  14    6    1    2      0.026
  14    6    1    3    179.974
   5    7   11    6      0.026
   7   11    6    1      0.026
   7   11    6   14    179.974
   4    5    7   11    179.974
   3    5    7   11      0.026