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2-FLUORO-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID
2-FLUORO-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID
ID: BP-12133
CAS:157834-21-4
Supplier:BroadPharm

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SMILES:c1(c(c(B(O)O)ccc1)F)C(F)(F)F	
FORMULA: C7H5BF4O2
MASS: 207.9180
EXACT MASS: 208.0318727
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      B   5      F   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.6167     0.0000 
   C   3    0.9298     0.9370     0.0000 
   C   4    0.9370     2.4736     1.6167     0.0000 
   B   5    2.4736     0.9370     1.6250     3.2417     0.0000 
   F   6    1.6208     3.2375     2.4687     0.9313     4.0763     0.0000 
   F   7    1.8121     3.1760     2.2472     0.9347     3.8099     1.3037 
   F   8    1.3278     2.3613     1.4262     0.9211     2.9143     1.7825 
   F   9    1.6145     1.6187     0.9333     1.8668     1.8739     2.7980 
   O  10    3.2375     1.6208     2.4769     4.0763     0.9313     4.8583 
   O  11    2.8037     1.6187     1.8739     3.3734     0.9333     4.2838 
   C  12    0.9458     1.8730     1.6254     1.6295     2.8100     1.8787 
   C  13    1.8730     0.9458     1.6295     2.8100     1.6295     3.3740 
   C  14    1.6254     1.6295     1.8792     2.4789     2.4844     2.8085 

              F   7      F   8      F   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    0.9250     0.0000 
   F   9    2.1042     1.1816     0.0000 
   O  10    4.7058     3.8255     2.8052     0.0000 
   O  11    3.7274     2.8028     1.6250     1.6129     0.0000 
   C  12    2.5640     2.2515     2.4798     3.3740     3.3769     0.0000 
   C  13    3.6576     2.9803     2.4825     1.8787     2.4825     1.6167 
   C  14    3.4041     2.9331     2.8125     2.8157     3.2482     0.9298 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.9370     0.0000 



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


BOND ANGLES
   3    1    4  Car  Car   C3    119.999
   3    1   12  Car  Car  Car    120.128
   4    1   12   C3  Car  Car    119.873
   3    2    5  Car  Car   B2    120.254
   3    2   13  Car  Car  Car    119.873
   5    2   13   B2  Car  Car    119.873
   1    3    2  Car  Car  Car    119.999
   2    3    9  Car  Car    F    119.873
   1    3    9  Car  Car    F    120.128
   1    4    6  Car   C3    F    120.349
   1    4    7  Car   C3    F    151.010
   1    4    8  Car   C3    F     91.218
   6    4    7    F   C3    F     88.640
   6    4    8    F   C3    F    148.432
   7    4    8    F   C3    F     59.792
   2    5   10  Car   B2   O3    120.349
   2    5   11  Car   B2   O3    119.873
  10    5   11   O3   B2   O3    119.778
   1   12   14  Car  Car  Car    120.128
   2   13   14  Car  Car  Car    119.873
  12   14   13  Car  Car  Car    119.999


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