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4-BUTOXY-3-FLUOROPHENYLBORONIC ACID
4-BUTOXY-3-FLUOROPHENYLBORONIC ACID
ID: BP-12116
CAS:156487-13-7
Supplier:BroadPharm

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SMILES:B(c1cc(c(cc1)OCCCC)F)(O)O	
FORMULA: C10H14BFO3
MASS: 212.0258
EXACT MASS: 212.1020029
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    1.3458     0.0000 
   C   3    0.7789     0.7825     0.0000 
   C   4    2.0511     0.7753     1.3417     0.0000 
   C   5    2.3304     1.3510     1.5516     0.7792     0.0000 
   C   6    1.3530     1.3551     0.7792     1.5516     1.3417     0.0000 
   C   7    2.0622     1.5625     1.3479     1.3438     0.7711     0.7783 
   O   8    0.7750     1.5530     1.3493     2.3283     2.8023     2.0622 
   O   9    0.8042     2.0837     1.3708     2.7125     2.8222     1.5768 
   F  10    2.6958     1.3500     2.0633     0.7897     1.3592     2.3412 
   O  11    3.1159     2.0649     2.3371     1.3521     0.7855     2.0617 
   C  12    3.5619     2.3340     2.8022     1.5587     1.3500     2.6917 
   C  13    4.3254     3.1087     3.5592     2.3334     2.0576     3.3848 
   C  14    4.8446     3.5541     4.1039     2.7982     2.6875     4.0292 
   C  15    5.5900     4.3131     4.8396     3.5511     3.3792     4.7149 

              C   7      O   8      O   9      F  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.6972     0.0000 
   O   9    2.3551     1.3641     0.0000 
   F  10    2.0649     2.8050     3.4188     0.0000 
   O  11    1.3500     3.5681     3.5906     1.5625     0.0000 
   C  12    2.0536     3.8870     4.1366     1.3510     0.7711     0.0000 
   C  13    2.6875     4.6617     4.8750     2.0568     1.3375     0.7747 
   C  14    3.3765     5.0885     5.4559     2.3232     2.0413     1.3375 
   C  15    4.0250     5.8524     6.1795     3.0916     2.6750     2.0430 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.7711     0.0000 
   C  15    1.3376     0.7685     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
   C   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   F  10    0.0000000000
   O  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000


BOND ANGLES
   3    1    8  Car   B2   O3    120.542
   3    1    9  Car   B2   O3    119.973
   8    1    9   O3   B2   O3    119.485
   3    2    4  Car  Car  Car    118.918
   1    3    2   B2  Car  Car    119.072
   2    3    6  Car  Car  Car    120.386
   1    3    6   B2  Car  Car    120.542
   2    4   10  Car  Car    F    119.222
   2    4    5  Car  Car  Car    120.696
   5    4   10  Car  Car    F    120.081
   7    5   11  Car  Car   O3    120.276
   4    5    7  Car  Car  Car    120.166
   4    5   11  Car  Car   O3    119.558
   3    6    7  Car  Car  Car    119.859
   5    7    6  Car  Car  Car    119.975
   5   11   12  Car   O3   C3    120.276
  11   12   13   O3   C3   C3    119.820
  12   13   14   C3   C3   C3    119.820
  13   14   15   C3   C3   C3    120.627


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