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3-cyano-5-fluorophenylboronic acid
3-cyano-5-fluorophenylboronic acid ID: B187256
CAS:304858-67-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(B(O)O)cc(cc(C#N)c1)F	
FORMULA: C7H5BFNO2
MASS: 164.9295
EXACT MASS: 165.0397370
INTERATOMIC DISTANCES

              C   1      B   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    0.7458     0.0000 
   N   3    2.5764     3.2466     0.0000 
   C   4    0.7468     1.2894     2.6818     0.0000 
   C   5    1.9701     2.5841     0.7417     2.2342     0.0000 
   C   6    0.7391     1.2885     1.9727     1.2875     1.2956     0.0000 
   C   7    1.2879     1.9727     1.2885     1.4859     0.7483     0.7500 
   C   8    1.2900     1.9686     2.2342     0.7417     1.9727     1.4900 
   C   9    1.4875     2.2333     1.4895     1.2864     1.2917     1.2915 
   O  10    1.2843     0.7463     3.4043     1.9673     2.6800     1.4792 
   O  11    1.2864     0.7354     3.8628     1.4875     3.2425     1.9610 
   F  12    1.9673     2.5737     2.6837     1.2843     2.5792     2.2311 

              C   7      C   8      C   9      O  10      O  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2875     0.0000 
   C   9    0.7411     0.7447     0.0000 
   O  10    2.2292     2.5743     2.6780     0.0000 
   O  11    2.5743     2.2292     2.6790     1.2875     0.0000 
   F  12    1.9645     0.7411     1.2875     3.2376     2.6780     0.0000 




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


BOND ANGLES
   2    1    4   B2  Car  Car    119.505
   2    1    6   B2  Car  Car    120.383
   4    1    6  Car  Car  Car    120.111
   1    2   10  Car   B2   O3    118.792
   1    2   11  Car   B2   O3    120.546
  10    2   11   O3   B2   O3    120.662
   1    4    8  Car  Car  Car    120.143
   3    5    7   N1   C1  Car    119.703
   1    6    7  Car  Car  Car    119.746
   5    7    6   C1  Car  Car    119.703
   5    7    9   C1  Car  Car    120.276
   6    7    9  Car  Car  Car    120.021
   4    8   12  Car  Car    F    120.021
   4    8    9  Car  Car  Car    119.863
   9    8   12  Car  Car    F    120.116
   7    9    8  Car  Car  Car    120.116


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