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3-(2'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
3-(2'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12148
CAS:849062-13-1
Supplier:BroadPharm

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SMILES:B(c1cc(OCc2c(F)cccc2)ccc1)(O)O	
FORMULA: C13H12BFO3
MASS: 246.0420
EXACT MASS: 246.0863529
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    0.7726     0.0000 
   C   3    1.3458     0.7762     0.0000 
   C   4    4.0208     3.3719     2.6750     0.0000 
   C   5    4.7114     4.0250     3.3719     0.7762     0.0000 
   C   6    3.3719     2.6792     2.0405     0.7726     1.3458     0.0000 
   O   7    2.6833     2.0487     1.3375     1.3375     2.0487     0.7690 
   C   8    2.0487     1.3417     0.7690     2.0446     2.6833     1.3375 
   O   9    0.7667     1.3313     1.5489     4.0932     4.8346     3.5419 
   O  10    0.7690     1.3375     2.0487     4.7031     5.3625     4.0167 
   F  11    4.8224     4.0851     3.5301     1.3272     0.7668     1.5380 
   C  12    1.3422     0.7792     1.3443     3.5460     4.0997     2.7902 
   C  13    2.0527     1.3479     1.5500     3.0916     3.5473     2.3191 
   C  14    4.0956     3.5460     2.7862     0.7792     1.3443     1.3422 
   C  15    5.3708     4.7156     4.0250     1.3500     0.7762     2.0568 
   C  16    2.3241     1.5516     1.3401     2.3205     2.7941     1.5479 
   C  17    4.8386     4.3131     3.5473     1.3479     1.5500     2.0527 
   C  18    5.4252     4.8386     4.0974     1.5525     1.3335     2.3251 

              O   7      C   8      O   9      O  10      F  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.7726     0.0000 
   O   9    2.7907     2.3179     0.0000 
   O  10    3.3719     2.6792     1.3293     0.0000 
   F  11    2.3071     2.7787     5.0603     5.4047     0.0000 
   C  12    2.3241     1.5516     2.0425     1.5479     4.0125     0.0000 
   C  13    2.0473     1.3438     2.6792     2.3262     3.3614     0.7783 
   C  14    1.5479     2.3205     4.0208     4.8295     2.0398     3.8720 
   C  15    2.6875     3.3801     5.4252     6.0497     1.3398     4.8416 
   C  16    1.3422     0.7792     2.7878     2.7902     2.6708     1.3417 
   C  17    2.3262     3.0988     4.7128     5.5820     2.3167     4.6504 
   C  18    2.7947     3.5497     5.3708     6.1460     2.0363     5.0805 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.5469     0.0000 
   C  15    4.3131     1.5587     0.0000 
   C  16    0.7711     2.7935     3.5538     0.0000 
   C  17    4.3131     0.7783     1.3479     3.5532     0.0000 
   C  18    4.6441     1.3501     0.7667     3.8730     0.7846     0.0000 




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


BOND ANGLES
   2    1    9  Car   B2   O3    119.744
   2    1   10  Car   B2   O3    120.361
   9    1   10   O3   B2   O3    119.896
   1    2    3   B2  Car  Car    120.666
   1    2   12   B2  Car  Car    119.744
   3    2   12  Car  Car  Car    119.590
   2    3    8  Car  Car  Car    120.514
   5    4    6  Car  Car   C3    120.666
   6    4   14   C3  Car  Car    119.744
   5    4   14  Car  Car  Car    119.590
   4    5   11  Car  Car    F    118.656
   4    5   15  Car  Car  Car    120.820
  11    5   15    F  Car  Car    120.524
   4    6    7  Car   C3   O3    120.361
   6    7    8   C3   O3  Car    120.361
   3    8    7  Car  Car   O3    120.361
   7    8   16   O3  Car  Car    119.744
   3    8   16  Car  Car  Car    119.896
   2   12   13  Car  Car  Car    119.859
  12   13   16  Car  Car  Car    119.975
   4   14   17  Car  Car  Car    119.859
   5   15   18  Car  Car  Car    119.590
   8   16   13  Car  Car  Car    120.166
  14   17   18  Car  Car  Car    119.490
  15   18   17  Car  Car  Car    120.651


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