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2,6-DIFLUORO-3-(2'-CHLOROBENZYLOXY)PHENYLBORONIC ACID
2,6-DIFLUORO-3-(2'-CHLOROBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12138
CAS:870778-99-7
Supplier:BroadPharm

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SMILES:c1(c(c(OCc2c(Cl)cccc2)ccc1F)F)B(O)O	
FORMULA: C13H10BClF2O3
MASS: 298.4775
EXACT MASS: 298.0379587
INTERATOMIC DISTANCES

              C   1      C   2      B   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8305     0.0000 
   B   3    0.8167     1.4250     0.0000 
   C   4    1.4321     0.8250     2.1770     0.0000 
   C   5    0.8233     1.4333     1.4208     1.6538     0.0000 
   C   6    3.2932     2.4627     3.7692     2.1688     3.7713     0.0000 
   O   7    2.1856     1.4280     2.8529     0.8233     2.4771     1.4167 
   C   8    2.4699     1.6394     2.9646     1.4167     2.9670     0.8233 
   C   9    3.7713     2.9590     4.1123     2.8417     4.3539     0.8233 
   C  10    1.4280     1.6538     2.1743     1.4333     0.8250     3.5863 
   C  11    1.6500     1.4321     2.4667     0.8305     1.4280     2.8500 
   F  12    1.4333     0.8192     1.6538     1.4208     2.1835     2.1685 
   O  13    1.4208     1.6417     0.8233     2.4667     2.1739     3.5859 
   O  14    1.4208     2.1793     0.8233     2.8529     1.6417     4.5805 
   F  15    1.4250     2.1835     1.6466     2.4729     0.8192     4.5794 
  Cl  16    3.5873     2.8417     3.7713     2.9567     4.2750     1.4208 
   C  17    3.7747     2.9644     4.3541     2.4627     4.1165     0.8250 
   C  18    4.5901     3.7713     4.9428     3.5863     5.1468     1.4333 
   C  19    4.5857     3.7684     5.1393     3.2860     4.9398     1.4280 
   C  20    4.9469     4.1165     5.4020     3.7713     5.4048     1.6538 

              O   7      C   8      C   9      C  10      C  11      F  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.8161     0.0000 
   C   9    2.1688     1.4250     0.0000 
   C  10    2.1851     2.8500     4.2750     0.0000 
   C  11    1.4333     2.1769     3.5863     0.8233     0.0000 
   F  12    1.6417     1.4166     2.4585     2.4729     2.1793     0.0000 
   O  13    2.9681     2.8487     3.7692     2.8487     2.9660     1.4321 
   O  14    3.5909     3.7692     4.9356     2.4667     2.9660     2.4771 
   F  15    3.2962     3.7686     5.1367     1.4208     2.1739     2.8583 
  Cl  16    2.4585     1.6424     0.8167     4.3523     3.7686     2.1688 
   C  17    1.6394     1.4280     1.4280     3.7713     2.9670     2.8446 
   C  18    2.8500     2.1851     0.8305     5.0128     4.2833     3.2890 
   C  19    2.4627     2.1802     1.6500     4.5824     3.7713     3.5810 
   C  20    2.9670     2.4771     1.4321     5.1468     4.3620     3.7692 

              O  13      O  14      F  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    1.4250     0.0000 
   F  15    2.4699     1.4280     0.0000 
  Cl  16    3.2932     4.5824     5.0045     0.0000 
   C  17    4.2767     5.1393     4.9356     2.1743     0.0000 
   C  18    4.5870     5.7661     5.9397     1.4250     1.6538     0.0000 
   C  19    5.0070     5.9349     5.7589     2.4667     0.8233     1.4321 
   C  20    5.1451     6.2193     6.2185     2.1770     1.4333     0.8250 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.8305     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   B   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
   F  12    0.0000000000
   O  13    0.0000000000
   O  14    0.0000000000
   F  15    0.0000000000
  Cl  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000


BOND ANGLES
   2    1    3  Car  Car   B2    119.782
   2    1    5  Car  Car  Car    120.150
   3    1    5   B2  Car  Car    120.069
   1    2    4  Car  Car  Car    119.782
   1    2   12  Car  Car    F    120.652
   4    2   12  Car  Car    F    119.566
   1    3   13  Car   B2   O3    120.069
   1    3   14  Car   B2   O3    120.069
  13    3   14   O3   B2   O3    119.863
   2    4    7  Car  Car   O3    120.069
   2    4   11  Car  Car  Car    119.782
   7    4   11   O3  Car  Car    120.150
   1    5   10  Car  Car  Car    120.069
   1    5   15  Car  Car    F    120.365
  10    5   15  Car  Car    F    119.566
   8    6    9   C3  Car  Car    119.863
   8    6   17   C3  Car  Car    120.069
   9    6   17  Car  Car  Car    120.069
   4    7    8  Car   O3   C3    119.571
   6    8    7  Car   C3   O3    119.571
   6    9   16  Car  Car   Cl    120.069
   6    9   18  Car  Car  Car    120.150
  16    9   18   Cl  Car  Car    119.782
   5   10   11  Car  Car  Car    120.069
   4   11   10  Car  Car  Car    120.150
   6   17   19  Car  Car  Car    120.069
   9   18   20  Car  Car  Car    119.782
  17   19   20  Car  Car  Car    120.150
  18   20   19  Car  Car  Car    119.782


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    5      0.026
  12    2    1    3      0.026
  12    2    1    5    179.974
  13    3    1    2      0.026
  13    3    1    5    179.974
  14    3    1    2    179.974
  14    3    1    5      0.026
   7    4    2    1    179.974
   7    4    2   12      0.026
  11    4    2    1      0.026
  11    4    2   12    179.974
  10    5    1    2      0.026
  10    5    1    3    179.974
  15    5    1    2    179.974
  15    5    1    3      0.026
   9    6    8    7    179.974
  17    6    8    7      0.026
   8    7    4    2      0.026
   8    7    4   11    179.974
   6    8    7    4    179.974
  16    9    6    8      0.026
  16    9    6   17    179.974
  18    9    6    8    179.974
  18    9    6   17      0.026
  11   10    5    1      0.026
  11   10    5   15    179.974
   4   11   10    5      0.026
  19   17    6    8    179.974
  19   17    6    9      0.026
  20   18    9    6      0.026
  20   18    9   16    179.974
  20   19   17    6      0.026
  18   20   19   17      0.026
   2    4   11   10      0.026
   7    4   11   10    179.974
  19   20   18    9      0.026