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3-CHLORO-4-(2'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
3-CHLORO-4-(2'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12117
CAS:870777-28-9
Supplier:BroadPharm

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SMILES:B(c1cc(c(OCc2c(F)cccc2)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      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    1.4625     0.0000 
   C   3    0.8503     0.8208     0.0000 
   C   4    2.2120     0.8218     1.4251     0.0000 
   C   5    4.6808     3.3520     3.8399     2.5303     0.0000 
   C   6    2.5050     1.4295     1.6550     0.8250     2.2407     0.0000 
   O   7    3.3490     2.2010     2.4990     1.4471     1.4708     0.8440 
   C   8    3.8423     2.5008     3.0077     1.6791     0.8512     1.4625 
   C   9    5.0456     3.8433     4.1956     3.0385     0.8458     2.5407 
   C  10    1.4556     1.4337     0.8417     1.6466     3.6498     1.4250 
   C  11    2.2205     1.6625     1.4517     1.4331     2.9083     0.8239 
   O  12    0.8419     2.2302     1.4751     2.9000     5.2520     3.0162 
   O  13    0.8417     1.6916     1.4556     2.5133     5.0436     3.0146 
  Cl  14    2.9000     1.4375     2.1926     0.8440     2.2291     1.4471 
   F  15    4.6722     3.6459     3.8386     2.9072     1.4621     2.2331 
   C  16    5.2510     3.8436     4.4348     3.0432     0.8440     2.9292 
   C  17    5.8917     4.6781     5.0418     3.8673     1.4688     3.3868 
   C  18    6.0765     4.6836     5.2510     3.8764     1.4751     3.6976 
   C  19    6.3661     5.0523     5.5202     4.2306     1.7003     3.8885 

              O   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.8476     0.0000 
   C   9    1.6967     1.4693     0.0000 
   C  10    2.1957     2.8875     3.8413     0.0000 
   C  11    1.4375     2.2112     3.0300     0.8311     0.0000 
   O  12    3.8398     4.4406     5.5154     1.6921     2.5231     0.0000 
   O  13    3.8398     4.1924     5.5146     2.2207     2.9072     1.4580 
  Cl  14    1.6750     1.4492     2.9185     2.4906     2.2041     3.6535 
   F  15    1.4600     1.6875     0.8471     3.3444     2.5133     5.0364 
   C  16    2.2407     1.4667     1.4652     4.3542     3.6618     5.8879 
   C  17    2.5428     2.2453     0.8461     4.6743     3.8559     6.3542 
   C  18    2.9458     2.2499     1.7087     5.1163     4.3833     6.6904 
   C  19    3.0648     2.5515     1.4750     5.2559     4.4650     6.9022 

              O  13     Cl  14      F  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
  Cl  14    3.0197     0.0000 
   F  15    5.2424     3.0276     0.0000 
   C  16    5.5123     2.5303     2.2358     0.0000 
   C  17    6.3551     3.6800     1.4668     1.7000     0.0000 
   C  18    6.3579     3.3805     2.5557     0.8503     1.4915     0.0000 
   C  19    6.7439     3.8771     2.2514     1.4735     0.8605     0.8625 

              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
   C   6    0.0000000000
   O   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   O  12    0.0000000000
   O  13    0.0000000000
  Cl  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   12  Car   B2   O3    121.313
   3    1   13  Car   B2   O3    118.699
  12    1   13   O3   B2   O3    119.988
   3    2    4  Car  Car  Car    120.365
   1    3    2   B2  Car  Car    122.134
   2    3   10  Car  Car  Car    119.166
   1    3   10   B2  Car  Car    118.699
   2    4   14  Car  Car   Cl    119.296
   2    4    6  Car  Car  Car    120.469
   6    4   14  Car  Car   Cl    120.235
   8    5    9   C3  Car  Car    119.954
   8    5   16   C3  Car  Car    119.811
   9    5   16  Car  Car  Car    120.235
   7    6   11   O3  Car  Car    119.051
   4    6   11  Car  Car  Car    120.714
   4    6    7  Car  Car   O3    120.235
   6    7    8  Car   O3   C3    119.670
   5    8    7  Car   C3   O3    119.951
   5    9   15  Car  Car    F    119.467
   5    9   17  Car  Car  Car    120.481
  15    9   17    F  Car  Car    120.052
   3   10   11  Car  Car  Car    120.419
   6   11   10  Car  Car  Car    118.867
   5   16   18  Car  Car  Car    121.066
   9   17   19  Car  Car  Car    119.599
  16   18   19  Car  Car  Car    118.699
  17   19   18  Car  Car  Car    119.920


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