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4-BUTOXY-3-CHLOROPHENYLBORONIC ACID
4-BUTOXY-3-CHLOROPHENYLBORONIC ACID
ID: BP-12103
CAS:480438-55-9
Supplier:BroadPharm

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SMILES:B(c1cc(c(cc1)OCCCC)Cl)(O)O	
FORMULA: C10H14BClO3
MASS: 228.4804
EXACT MASS: 228.0724524
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    1.6167     0.0000 
   C   3    0.9319     0.9390     0.0000 
   C   4    2.4703     0.9354     1.6208     0.0000 
   C   5    2.8043     1.6238     1.8724     0.9375     0.0000 
   C   6    1.6217     1.6259     0.9375     1.8724     1.6208     0.0000 
   C   7    2.4758     1.8750     1.6223     1.6202     0.9334     0.9370 
   O   8    0.9292     1.8647     1.6145     2.8001     3.3682     2.4720 
   O   9    0.9328     2.4721     1.6167     3.2375     3.3740     1.8752 
  Cl  10    3.2375     1.6208     2.4784     0.9390     1.6259     2.8115 
   O  11    3.7413     2.4784     2.8094     1.6223     0.9370     2.4777 
   C  12    4.2858     3.2425     3.3741     2.4747     1.6187     2.8073 
   C  13    5.1864     4.0618     4.2677     3.2249     2.4554     3.7205 
   C  14    5.8173     4.8415     4.9275     4.0579     3.2177     4.2623 
   C  15    6.7008     5.6515     5.7996     4.8224     4.0352     5.1636 

              C   7      O   8      O   9     Cl  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.2369     0.0000 
   O   9    2.8121     1.6079     0.0000 
  Cl  10    2.4784     3.3682     4.0758     0.0000 
   O  11    1.6208     4.2831     4.2906     1.8750     0.0000 
   C  12    1.8703     4.9447     4.6824     2.8083     0.9333     0.0000 
   C  13    2.7836     5.8173     5.5957     3.3643     1.6026     0.9133 
   C  14    3.3475     6.5199     6.1157     4.2732     2.4547     1.5991 
   C  15    4.2411     7.3770     7.0234     4.9187     3.2001     2.4324 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    0.9292     0.0000 
   C  15    1.5975     0.9148     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
  Cl  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    120.346
   3    1    9  Car   B2   O3    120.228
   8    1    9   O3   B2   O3    119.426
   3    2    4  Car  Car  Car    119.691
   1    3    2   B2  Car  Car    119.564
   2    3    6  Car  Car  Car    120.090
   1    3    6   B2  Car  Car    120.346
   2    4   10  Car  Car   Cl    119.691
   2    4    5  Car  Car  Car    120.219
   5    4   10  Car  Car   Cl    120.090
   7    5   11  Car  Car   O3    120.125
   4    5    7  Car  Car  Car    120.001
   4    5   11  Car  Car   O3    119.873
   3    6    7  Car  Car  Car    119.873
   5    7    6  Car  Car  Car    120.125
   5   11   12  Car   O3   C3    119.873
  11   12   13   O3   C3   C3    120.426
  12   13   14   C3   C3   C3    120.426
  13   14   15   C3   C3   C3    120.066


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      0.026
  12   11    5    4    179.974
  13   12   11    5    179.974
  14   13   12   11    179.974
  15   14   13   12    179.974
   7    5    4    2      0.026
   7    5    4   10    179.974
  11    5    4    2    179.974
  11    5    4   10      0.026