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3-CHLORO-4-(3'-CHLOROBENZYLOXY)PHENYLBORONIC ACID
3-CHLORO-4-(3'-CHLOROBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12112
CAS:849062-26-6
Supplier:BroadPharm

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SMILES:B(c1cc(c(OCc2cc(Cl)ccc2)cc1)Cl)(O)O	
FORMULA: C13H11BCl2O3
MASS: 296.9416
EXACT MASS: 296.0178300
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    1.3375     0.0000 
   C   3    0.7747     0.7711     0.0000 
   C   4    2.0453     0.7747     1.3375     0.0000 
   C   5    2.3226     1.3458     1.5479     0.7792     0.0000 
   O   6    3.1045     2.0586     2.3299     1.3500     0.7820     0.0000 
   C   7    1.3458     1.3438     0.7792     1.5479     1.3375     2.0536 
   C   8    2.0505     1.5542     1.3438     1.3458     0.7747     1.3500 
   O   9    0.7670     2.0398     1.3375     2.6750     2.7885     3.5541 
   O  10    0.7708     1.5437     1.3385     2.3184     2.7906     3.5536 
  Cl  11    2.6875     1.3500     2.0536     0.7820     1.3500     1.5542 
   C  12    3.5552     2.3334     2.7982     1.5587     1.3500     0.7747 
   C  13    4.8426     3.5592     4.1039     2.8022     2.6917     2.0495 
   C  14    5.5900     4.3209     4.8416     3.5578     3.3843     2.6833 
   C  15    4.3224     3.1117     3.5592     2.3371     2.0617     1.3458 
  Cl  16    6.1591     4.8518     5.4336     4.1138     4.0417     3.3862 
   C  17    5.4287     4.3228     4.6540     3.5596     3.1061     2.3241 
   C  18    5.8574     4.6617     5.0885     3.8870     3.5605     2.7953 
   C  19    4.6617     3.5681     3.8870     2.8112     2.3391     1.5572 

              C   7      C   8      O   9      O  10     Cl  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7711     0.0000 
   O   9    1.5521     2.3232     0.0000 
   O  10    2.0503     2.6823     1.3293     0.0000 
  Cl  11    2.3299     2.0586     3.3756     2.7959     0.0000 
   C  12    2.6875     2.0576     4.1013     3.8771     1.3458     0.0000 
   C  13    4.0292     3.3848     5.4242     5.0837     2.3262     1.3417 
   C  14    4.7156     4.0333     6.1500     5.8508     3.0988     2.0487 
   C  15    3.3848     2.6958     4.8446     4.6554     2.0559     0.7783 
  Cl  16    5.3792     4.7294     6.7613     6.3489     3.5551     2.6917 
   C  17    4.3171     3.5578     5.8537     5.8526     3.3809     2.0500 
   C  18    4.8436     4.1087     6.3472     6.2054     3.5587     2.3283 
   C  19    3.5605     2.8073     5.0917     5.0921     2.6972     1.3514 

              C  13      C  14      C  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.7726     0.0000 
   C  15    0.7711     1.3375     0.0000 
  Cl  16    1.3501     0.7861     2.0560     0.0000 
   C  17    1.5500     1.3458     1.3401     2.0649     0.0000 
   C  18    1.3493     0.7875     1.5500     1.3644     0.7706     0.0000 
   C  19    1.3473     1.5521     0.7833     2.3382     0.7670     1.3375 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   B   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   O   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
  Cl  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
  Cl  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000


BOND ANGLES
   3    1    9  Car   B2   O3    120.356
   3    1   10  Car   B2   O3    120.014
   9    1   10   O3   B2   O3    119.630
   3    2    4  Car  Car  Car    119.820
   1    3    2   B2  Car  Car    119.820
   2    3    7  Car  Car  Car    120.166
   1    3    7   B2  Car  Car    120.014
   2    4   11  Car  Car   Cl    120.281
   2    4    5  Car  Car  Car    120.014
   5    4   11  Car  Car   Cl    119.706
   6    5    8   O3  Car  Car    120.281
   4    5    8  Car  Car  Car    120.014
   4    5    6  Car  Car   O3    119.706
   5    6   12  Car   O3   C3    120.281
   3    7    8  Car  Car  Car    120.166
   5    8    7  Car  Car  Car    119.820
   6   12   15   O3   C3  Car    120.127
  14   13   15  Car  Car  Car    120.090
  13   14   16  Car  Car   Cl    120.025
  13   14   18  Car  Car  Car    119.744
  16   14   18   Cl  Car  Car    120.231
  12   15   13   C3  Car  Car    119.975
  13   15   19  Car  Car  Car    120.166
  12   15   19   C3  Car  Car    119.859
  18   17   19  Car  Car  Car    120.891
  14   18   17  Car  Car  Car    119.479
  15   19   17  Car  Car  Car    119.630


TORSION ANGLES
   4    2    3    1    179.974
   4    2    3    7      0.026
   2    3    1    9    179.974
   2    3    1   10      0.026
   7    3    1    9      0.026
   7    3    1   10    179.974
  11    4    2    3    179.974
   5    4    2    3      0.026
   6    5    8    7    179.974
   4    5    8    7      0.026
  12    6    5    8    179.974
  12    6    5    4      0.026
   8    7    3    2      0.026
   8    7    3    1    179.974
   5    8    7    3      0.026
  15   12    6    5    179.974
  14   13   15   12    179.974
  14   13   15   19      0.026
  16   14   13   15    179.974
  18   14   13   15      0.026
  13   15   12    6    179.974
  19   15   12    6      0.026
  18   17   19   15      0.026
  14   18   17   19      0.026
  17   19   15   13      0.026
  17   19   15   12    179.974
   8    5    4    2      0.026
   8    5    4   11    179.974
   6    5    4    2    179.974
   6    5    4   11      0.026
  17   18   14   13      0.026
  17   18   14   16    179.974