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3-CHLORO-4-(4'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
3-CHLORO-4-(4'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12129
CAS:849062-39-1
Supplier:BroadPharm

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SMILES:B(c1cc(c(OCc2ccc(F)cc2)cc1)Cl)(O)O	
FORMULA: C13H11BClFO3
MASS: 280.4870
EXACT MASS: 280.0473805
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    0.7711     0.7747     0.0000 
   C   4    2.0495     0.7783     1.3458     0.0000 
   C   5    2.3283     1.3514     1.5572     0.7833     0.0000 
   O   6    3.1015     2.0595     2.3304     1.3510     0.7733     0.0000 
   C   7    1.3473     1.3493     0.7833     1.5572     1.3458     2.0503 
   C   8    2.0568     1.5625     1.3530     1.3551     0.7804     1.3417 
   O   9    0.7667     1.5417     1.3329     2.3200     2.7936     3.5501 
   O  10    0.7726     2.0446     1.3375     2.6833     2.7965     3.5515 
  Cl  11    2.6792     1.3417     2.0495     0.7711     1.3473     1.5625 
   C  12    3.5487     2.3283     2.7953     1.5500     1.3375     0.7768 
   C  13    5.8498     4.6545     5.0846     3.8762     3.5473     2.7930 
   C  14    4.3099     3.1015     3.5501     2.3232     2.0421     1.3375 
   F  15    6.6084     5.4190     5.8417     4.6407     4.2983     3.5369 
   C  16    5.5820     4.3131     4.8376     3.5460     3.3714     2.6833 
   C  17    5.4262     4.3236     4.6551     3.5579     3.0979     2.3247 
   C  18    4.6473     3.5556     3.8762     2.7963     2.3191     1.5458 
   C  19    4.8315     3.5487     4.0964     2.7873     2.6750     2.0461 

              C   7      C   8      O   9      O  10     Cl  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.7768     0.0000 
   O   9    2.0490     2.6859     0.0000 
   O  10    1.5521     2.3289     1.3313     0.0000 
  Cl  11    2.3283     2.0595     2.7867     3.3719     0.0000 
   C  12    2.6833     2.0503     3.8699     4.0972     1.3493     0.0000 
   C  13    4.8386     4.0989     6.1962     6.3419     3.5587     2.3262 
   C  14    3.3728     2.6792     4.6432     4.8335     2.0568     0.7733 
   F  15    5.5735     4.8235     6.9607     7.0884     4.3139     3.0907 
   C  16    4.7111     4.0250     5.8415     6.1451     3.0988     2.0479 
   C  17    4.3137     3.5487     5.8500     5.8510     3.3918     2.0568 
   C  18    3.5473     2.7890     5.0764     5.0785     2.6931     1.3438 
   C  19    4.0208     3.3728     5.0721     5.4159     2.3247     1.3375 

              C  13      C  14      F  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5530     0.0000 
   F  15    0.7646     2.3175     0.0000 
   C  16    0.7875     1.3459     1.3521     0.0000 
   C  17    0.7825     1.3493     1.3292     1.3623     0.0000 
   C  18    1.3458     0.7750     2.0388     1.5593     0.7789     0.0000 
   C  19    1.3479     0.7768     2.0514     0.7742     1.5625     1.3458 

              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
   F  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000


BOND ANGLES
   3    1    9  Car   B2   O3    120.166
   3    1   10  Car   B2   O3    120.090
   9    1   10   O3   B2   O3    119.744
   3    2    4  Car  Car  Car    120.127
   1    3    2   B2  Car  Car    119.820
   2    3    7  Car  Car  Car    120.014
   1    3    7   B2  Car  Car    120.166
   2    4   11  Car  Car   Cl    119.975
   2    4    5  Car  Car  Car    119.859
   5    4   11  Car  Car   Cl    120.166
   6    5    8   O3  Car  Car    119.438
   4    5    8  Car  Car  Car    120.126
   4    5    6  Car  Car   O3    120.435
   5    6   12  Car   O3   C3    119.283
   3    7    8  Car  Car  Car    120.282
   5    8    7  Car  Car  Car    119.592
   6   12   14   O3   C3  Car    119.283
  15   13   16    F  Car  Car    121.175
  16   13   17  Car  Car  Car    120.386
  15   13   17    F  Car  Car    118.439
  12   14   18   C3  Car  Car    120.435
  12   14   19   C3  Car  Car    119.283
  18   14   19  Car  Car  Car    120.282
  13   16   19  Car  Car  Car    119.326
  13   17   18  Car  Car  Car    119.072
  14   18   17  Car  Car  Car    120.542
  14   19   16  Car  Car  Car    120.392


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