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4-(4'-CHLOROBENZYLOXY)PHENYLBORONIC ACID
4-(4'-CHLOROBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12126
CAS:870778-91-9
Supplier:BroadPharm

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SMILES:B(c1ccc(OCc2ccc(Cl)cc2)cc1)(O)O	
FORMULA: C13H12BClO3
MASS: 262.4966
EXACT MASS: 262.0568023
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    0.7747     0.0000 
   C   3    1.3602     0.7958     0.0000 
   C   4    1.3500     0.7820     1.3644     0.0000 
   O   5    3.1129     2.3382     2.0536     2.0631     0.0000 
   O   6    0.7667     1.3350     2.0622     1.5525     3.5618     0.0000 
   O   7    0.7820     1.3500     1.5671     2.0659     3.5686     1.3392 
   C   8    2.3418     1.5671     1.3500     1.3602     0.7711     2.8082 
   C   9    3.5457     3.0900     3.5509     2.3081     2.7901     3.3787 
   C  10    3.3846     2.6877     2.7936     2.0519     1.3313     3.5621 
   C  11    3.5621     2.8040     2.6875     2.3331     0.7726     3.8855 
   C  12    2.0712     1.3644     0.7820     1.5708     1.3375     2.6993 
   C  13    2.0576     1.3500     1.5671     0.7747     1.3582     2.3272 
  Cl  14    3.8647     3.5373     4.0996     2.7733     3.5473     3.5484 
   C  15    4.1024     3.5497     3.8787     2.7861     2.6828     4.0333 
   C  16    2.7902     2.3154     2.7937     1.5334     2.3208     2.6876 
   C  17    4.0334     3.3811     3.5537     2.6835     2.0433     4.1119 
   C  18    2.6877     2.0476     2.3215     1.3379     1.5375     2.8040 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.8148     0.0000 
   C   9    4.3159     2.6786     0.0000 
   C  10    4.0376     1.5396     1.5583     0.0000 
   C  11    4.1160     1.3375     2.3250     0.7667     0.0000 
   C  12    2.3490     0.7747     3.3717     2.3143     2.0446     0.0000 
   C  13    2.7000     0.7958     2.0284     1.3379     1.5585     1.3602 
  Cl  14    4.6467     3.3724     0.7750     2.3333     3.1000     4.0208 
   C  15    4.8478     2.7907     0.7783     1.3514     2.0517     3.5477 
   C  16    3.5537     2.0450     0.7747     1.3493     2.0503     2.6786 
   C  17    4.7258     2.3179     1.3514     0.7783     1.3371     3.0926 
   C  18    3.3853     1.3293     1.3493     0.7747     1.3350     2.0378 

              C  13     Cl  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
  Cl  14    2.6606     0.0000 
   C  15    2.3117     1.3443     0.0000 
   C  16    1.3185     1.3422     1.3458     0.0000 
   C  17    2.0434     2.0596     0.7833     1.5572     0.0000 
   C  18    0.7549     2.0582     1.5572     0.7833     1.3458     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
  Cl  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000


BOND ANGLES
   2    1    6  Car   B2   O3    120.014
   2    1    7  Car   B2   O3    120.281
   6    1    7   O3   B2   O3    119.706
   1    2    3   B2  Car  Car    120.014
   1    2    4   B2  Car  Car    120.281
   3    2    4  Car  Car  Car    119.706
   2    3   12  Car  Car  Car    119.706
   2    4   13  Car  Car  Car    120.281
   8    5   11  Car   O3   C3    120.090
   5    8   13   O3  Car  Car    120.166
   5    8   12   O3  Car  Car    119.820
  12    8   13  Car  Car  Car    120.014
  14    9   16   Cl  Car  Car    120.014
  15    9   16  Car  Car  Car    120.127
  14    9   15   Cl  Car  Car    119.859
  11   10   17   C3  Car  Car    119.859
  11   10   18   C3  Car  Car    120.014
  17   10   18  Car  Car  Car    120.127
   5   11   10   O3   C3  Car    119.744
   3   12    8  Car  Car  Car    120.281
   4   13    8  Car  Car  Car    120.014
   9   15   17  Car  Car  Car    119.859
   9   16   18  Car  Car  Car    120.014
  10   17   15  Car  Car  Car    119.859
  10   18   16  Car  Car  Car    120.014


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