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4-(BENZYLOXY)-2,3-DIFLUOROPHENYLBORONIC ACID
4-(BENZYLOXY)-2,3-DIFLUOROPHENYLBORONIC ACID
ID: BP-12108
CAS:156635-87-9
Supplier:BroadPharm

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SMILES:c1(c(c(c(OCc2ccccc2)cc1)F)F)B(O)O	
FORMULA: C13H11BF2O3
MASS: 264.0324
EXACT MASS: 264.0769311
INTERATOMIC DISTANCES

              C   1      C   2      C   3      B   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6047     0.0000 
   C   3    1.0491     0.6083     0.0000 
   B   4    0.6000     1.0419     1.5971     0.0000 
   C   5    0.5981     1.0375     1.1985     1.0429     0.0000 
   C   6    1.2083     1.0491     0.6047     1.8083     1.0357     0.0000 
   O   7    1.8083     1.5971     1.0419     2.4083     1.5851     0.6000 
   C   8    1.0429     1.2027     1.0375     1.5930     0.6000     0.5938 
   F   9    1.0375     0.5938     1.0429     1.1985     1.5804     1.5926 
   F  10    1.5980     1.0470     0.6010     2.0889     1.7995     1.0458 
   O  11    1.0398     1.2000     1.8083     0.6010     1.5899     2.1717 
   O  12    1.0348     1.5883     2.0839     0.6006     1.2001     2.1646 
   C  13    2.1697     2.0848     1.5863     2.7564     1.8000     1.0357 
   C  14    2.7482     2.6147     2.0704     3.3396     2.3917     1.5773 
   C  15    3.1743     3.1195     2.6109     3.7465     2.7424     2.0704 
   C  16    3.0000     2.7506     2.1566     3.6000     2.7401     1.7917 
   C  17    3.6000     3.3402     2.7408     4.2000     3.3326     2.3917 
   C  18    3.7465     3.6512     3.1123     4.3262     3.3333     2.6070 
   C  19    3.9423     3.7557     3.1757     4.5378     3.6000     2.7490 

              O   7      C   8      F   9      F  10      O  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.0357     0.0000 
   F   9    2.0848     1.7965     0.0000 
   F  10    1.2057     1.5869     1.2083     0.0000 
   O  11    2.7579     2.0827     1.0378     2.1727     0.0000 
   O  12    2.7506     1.8000     1.7990     2.6225     1.0458     0.0000 
   C  13    0.5938     1.2000     2.6168     1.7995     3.1808     3.0000 
   C  14    1.0285     1.7917     3.1133     2.1572     3.7454     3.5917 
   C  15    1.5800     2.1566     3.6477     2.7478     4.1998     3.9253 
   C  16    1.1917     2.1536     3.1743     2.0746     3.9346     3.9270 
   C  17    1.7917     2.7416     3.7442     2.6070     4.5291     4.5232 
   C  18    2.0704     2.7424     4.1552     3.1718     4.7622     4.5208 
   C  19    2.1626     3.0000     4.2060     3.1195     4.9190     4.8000 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.5917     0.0000 
   C  15    1.0348     0.6047     0.0000 
   C  16    1.0285     0.5938     1.0375     0.0000 
   C  17    1.5800     1.0398     1.2057     0.6001     0.0000 
   C  18    1.5814     1.0419     0.6000     1.1985     1.0458     0.0000 
   C  19    1.8000     1.2083     1.0470     1.0450     0.6088     0.6052 

              C  19
              -----------
   C  19    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
   O   7    0.0000000000
   C   8    0.0000000000
   F   9    0.0000000000
   F  10    0.0000000000
   O  11    0.0000000000
   O  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000


BOND ANGLES
   2    1    4  Car  Car   B2    119.745
   2    1    5  Car  Car  Car    119.226
   4    1    5   B2  Car  Car    121.029
   1    2    3  Car  Car  Car    119.745
   1    2    9  Car  Car    F    119.912
   3    2    9  Car  Car    F    120.343
   2    3   10  Car  Car    F    119.944
   2    3    6  Car  Car  Car    119.745
   6    3   10  Car  Car    F    120.312
   1    4   11  Car   B2   O3    119.944
   1    4   12  Car   B2   O3    119.057
  11    4   12   O3   B2   O3    120.999
   1    5    8  Car  Car  Car    121.029
   7    6    8   O3  Car  Car    120.343
   3    6    8  Car  Car  Car    119.912
   3    6    7  Car  Car   O3    119.745
   6    7   13  Car   O3   C3    120.343
   5    8    6  Car  Car  Car    120.343
   7   13   14   O3   C3  Car    120.343
  13   14   15   C3  Car  Car    119.745
  13   14   16   C3  Car  Car    120.343
  15   14   16  Car  Car  Car    119.912
  14   15   18  Car  Car  Car    119.745
  14   16   17  Car  Car  Car    121.136
  16   17   19  Car  Car  Car    119.631
  15   18   19  Car  Car  Car    120.624
  17   19   18  Car  Car  Car    118.952


TORSION ANGLES
   3    2    1    4    179.974
   3    2    1    5      0.026
   9    2    1    4      0.026
   9    2    1    5    179.974
  10    3    2    1    179.974
  10    3    2    9      0.026
   6    3    2    1      0.026
   6    3    2    9    179.974
  11    4    1    2      0.026
  11    4    1    5    179.974
  12    4    1    2    179.974
  12    4    1    5      0.026
   8    5    1    2      0.026
   8    5    1    4    179.974
   7    6    8    5    179.974
   3    6    8    5      0.026
  13    7    6    8      0.026
  13    7    6    3    179.974
   6    8    5    1      0.026
  14   13    7    6    179.974
  15   14   13    7    179.974
  16   14   13    7      0.026
  18   15   14   13    179.974
  18   15   14   16      0.026
  17   16   14   13    179.974
  17   16   14   15      0.026
  19   17   16   14      0.026
  19   18   15   14      0.026
  18   19   17   16      0.026
   8    6    3    2      0.026
   8    6    3   10    179.974
   7    6    3    2    179.974
   7    6    3   10      0.026
  15   18   19   17      0.026