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4-(3'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
4-(3'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12131
CAS:1072951-98-4
Supplier:BroadPharm

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SMILES:B(c1ccc(OCc2cc(F)ccc2)cc1)(O)O	
FORMULA: C13H12BFO3
MASS: 246.0420
EXACT MASS: 246.0863529
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.7344     1.0041     0.0000 
   C   4    1.7303     0.9969     1.7333     0.0000 
   O   5    4.0000     3.0000     2.6473     2.6446     0.0000 
   O   6    0.9969     1.7303     2.6466     2.0000     4.5819     0.0000 
   O   7    1.0041     1.7344     2.0000     2.6466     4.5835     1.7333 
   C   8    3.0000     2.0000     1.7344     1.7303     1.0000     3.6047 
   C   9    6.0000     5.0000     4.5835     4.5819     2.0000     6.5570 
   C  10    7.0000     6.0000     5.5685     5.5672     3.0000     7.5494 
   C  11    4.5835     3.6067     3.0000     3.4647     1.0041     5.2919 
   C  12    5.5685     4.5835     4.0000     4.3594     1.7344     6.2453 
   C  13    2.6446     1.7303     2.0011     1.0000     1.7303     3.0000 
   C  14    2.6473     1.7344     1.0000     2.0011     1.7344     3.4647 
   F  15    7.5494     6.5570     6.2453     6.0000     3.6047     8.0000 
   C  16    7.2124     6.2465     5.5679     6.0836     3.4668     7.9379 
   C  17    7.5504     6.5581     6.0000     6.2453     3.6067     8.1856 
   C  18    6.2465     5.2933     4.5827     5.1971     2.6493     7.0007 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.6067     0.0000 
   C   9    6.5581     3.0000     0.0000 
   C  10    7.5504     4.0000     1.0000     0.0000 
   C  11    5.0000     1.7344     1.7344     2.6473     0.0000 
   C  12    6.0000     2.6473     1.0041     1.7344     1.0000     0.0000 
   C  13    3.4647     0.9969     3.6047     4.5819     2.6466     3.4647 
   C  14    3.0000     1.0041     3.6067     4.5835     2.0000     3.0000 
   F  15    8.1856     4.5819     1.7303     0.9969     3.4647     2.6466 
   C  16    7.5499     4.3611     2.0047     1.7375     2.6460     1.7324 
   C  17    8.0000     4.5835     1.7344     1.0041     3.0000     2.0000 
   C  18    6.5575     3.4668     1.7375     2.0047     1.7324     1.0006 

              C  13      C  14      F  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7333     0.0000 
   F  15    5.0000     5.2919     0.0000 
   C  16    5.1971     4.5827     2.6476     0.0000 
   C  17    5.2919     5.0000     1.7333     1.0006     0.0000 
   C  18    4.3600     3.6057     3.0017     1.0000     1.7324     0.0000 




ATOMIC CHARGES
   B   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   O   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   F  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000


BOND ANGLES
   2    1    6  Car   B2   O3    120.101
   2    1    7  Car   B2   O3    119.864
   6    1    7   O3   B2   O3    120.035
   1    2    3   B2  Car  Car    119.864
   1    2    4   B2  Car  Car    120.101
   3    2    4  Car  Car  Car    120.035
   2    3   14  Car  Car  Car    119.864
   2    4   13  Car  Car  Car    120.101
   8    5   11  Car   O3   C3    119.864
   5    8   13   O3  Car  Car    120.101
   5    8   14   O3  Car  Car    119.864
  13    8   14  Car  Car  Car    120.035
  10    9   12  Car  Car  Car    119.864
   9   10   15  Car  Car    F    120.101
   9   10   17  Car  Car  Car    119.864
  15   10   17    F  Car  Car    120.035
   5   11   12   O3   C3  Car    119.864
   9   12   11  Car  Car   C3    119.864
   9   12   18  Car  Car  Car    120.156
  11   12   18   C3  Car  Car    119.981
   4   13    8  Car  Car  Car    120.101
   3   14    8  Car  Car  Car    119.864
  17   16   18  Car  Car  Car    119.981
  10   17   16  Car  Car  Car    120.156
  12   18   16  Car  Car  Car    119.981


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