Sign In Join Free

Products Information

4-[4'-(TRIFLUOROMETHOXY)PHENOXYMETHYL]PHENYLBORONIC ACID
4-[4'-(TRIFLUOROMETHOXY)PHENOXYMETHYL]PHENYLBORONIC ACID
ID: BP-12115
CAS:870778-97-5
Supplier:BroadPharm

Get a quote


SMILES:C(Oc1ccc(OCc2ccc(B(O)O)cc2)cc1)(F)(F)F	
FORMULA: C14H12BF3O4
MASS: 312.0489
EXACT MASS: 312.0780739
INTERATOMIC DISTANCES

              C   1      B   2      C   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    4.9284     0.0000 
   C   3    4.5746     0.8167     0.0000 
   O   4    0.8161     4.1123     3.7713     0.0000 
   C   5    5.1387     1.4250     0.8305     4.3620     0.0000 
   C   6    3.7635     1.4208     0.8233     2.9670     1.4333     0.0000 
   F   7    0.8275     5.0050     4.7803     1.1643     5.4337     4.0095 
   F   8    0.8305     5.7589     5.3971     1.6466     5.9420     4.5824 
   F   9    0.8192     5.0026     4.5277     1.1643     4.9809     3.7047 
   O  10    3.7713     3.7705     2.9721     3.3004     2.8559     2.4750 
   C  11    1.4167     3.7692     3.2932     0.8233     3.7792     2.4699 
   O  12    5.7517     0.8233     1.4208     4.9356     1.6417     2.1739 
   O  13    4.5805     0.8161     1.4166     3.7755     2.1739     1.6417 
   C  14    2.9670     3.5836     2.8518     2.4771     2.9703     2.1794 
   C  15    4.2667     2.4667     1.6500     3.5863     1.4321     1.4280 
   C  16    4.3457     3.2917     2.4750     3.7713     2.1848     2.1821 
   C  17    5.0045     2.1770     1.4321     4.2833     0.8250     1.6538 
   C  18    3.5781     2.1743     1.4280     2.8500     1.6538     0.8250 
   C  19    2.1688     2.9646     2.4699     1.4250     2.9750     1.6466 
   C  20    1.6394     4.3541     3.7747     1.4280     4.1237     2.9703 
   C  21    2.8500     2.8446     2.1748     2.1851     2.4699     1.4238 
   C  22    2.4627     4.2767     3.5926     2.1802     3.7809     2.8559 

              F   7      F   8      F   9      O  10      C  11      O  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    1.1643     0.0000 
   F   9    1.6466     1.1643     0.0000 
   O  10    4.4350     4.3620     3.2016     0.0000 
   C  11    1.9708     2.1769     1.2381     2.4771     0.0000 
   O  12    5.8185     6.5822     5.8164     4.3536     4.5805     0.0000 
   O  13    4.5345     5.4020     4.7828     4.1167     3.5909     1.4167 
   C  14    3.6141     3.5945     2.4484     0.8233     1.6538     4.2725 
   C  15    4.7413     5.0045     3.9277     1.4238     2.8500     2.9660 
   C  16    4.9332     5.0045     3.8641     0.8161     2.9670     3.7721 
   C  17    5.4166     5.7676     4.7193     2.1802     3.5945     2.4667 
   C  18    3.9863     4.3539     3.3449     1.6500     2.1769     2.8487 
   C  19    2.5676     2.9670     2.0594     2.1856     0.8233     3.7692 
   C  20    2.3959     2.1769     1.0187     2.1851     0.8250     5.1393 
   C  21    3.3475     3.5945     2.5475     1.4280     1.4333     3.5810 
   C  22    3.2101     2.9670     1.8031     1.4333     1.4280     5.0070 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    3.7721     0.0000 
   C  15    2.9641     1.6394     0.0000 
   C  16    3.7705     1.4167     0.8250     0.0000 
   C  17    2.8487     2.4699     0.8305     1.4321     0.0000 
   C  18    2.4667     1.4238     0.8233     1.4280     1.4333     0.0000 
   C  19    2.8529     1.4321     2.1769     2.4699     2.8583     1.4250 
   C  20    4.2808     1.4333     2.9670     2.8500     3.7792     2.4699 
   C  21    2.9660     0.8250     1.4167     1.6394     2.1769     0.8161 
   C  22    4.3591     0.8305     2.4699     2.1769     3.3004     2.1802 

              C  19      C  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
   C  20    1.4280     0.0000 
   C  21    0.8305     1.6538     0.0000 
   C  22    1.6500     0.8233     1.4321     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   C   3    0.0000000000
   O   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   F   7    0.0000000000
   F   8    0.0000000000
   F   9    0.0000000000
   O  10    0.0000000000
   C  11    0.0000000000
   O  12    0.0000000000
   O  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000
   C  22    0.0000000000


BOND ANGLES
   4    1    7   O3   C3    F     90.205
   4    1    8   O3   C3    F    179.421
   4    1    9   O3   C3    F     90.794
   7    1    8    F   C3    F     89.216
   7    1    9    F   C3    F    179.000
   8    1    9    F   C3    F     89.784
   3    2   12  Car   B2   O3    120.069
   3    2   13  Car   B2   O3    120.361
  12    2   13   O3   B2   O3    119.571
   2    3    6   B2  Car  Car    120.069
   2    3    5   B2  Car  Car    119.782
   5    3    6  Car  Car  Car    120.150
   1    4   11   C3   O3  Car    119.571
   3    5   17  Car  Car  Car    119.782
   3    6   18  Car  Car  Car    120.069
  14   10   16  Car   O3   C3    119.571
   4   11   19   O3  Car  Car    119.863
   4   11   20   O3  Car  Car    120.069
  19   11   20  Car  Car  Car    120.069
  10   14   22   O3  Car  Car    120.150
  10   14   21   O3  Car  Car    120.069
  21   14   22  Car  Car  Car    119.782
  16   15   17   C3  Car  Car    119.782
  16   15   18   C3  Car  Car    120.069
  17   15   18  Car  Car  Car    120.150
  10   16   15   O3   C3  Car    120.361
   5   17   15  Car  Car  Car    119.782
   6   18   15  Car  Car  Car    120.069
  11   19   21  Car  Car  Car    120.150
  11   20   22  Car  Car  Car    120.069
  14   21   19  Car  Car  Car    119.782
  14   22   20  Car  Car  Car    120.150


TORSION ANGLES
  12    2    3    6    179.974
  12    2    3    5      0.026
  13    2    3    6      0.026
  13    2    3    5    179.974
   2    3    6   18    179.974
   5    3    6   18      0.026
  11    4    1    7    179.974
  11    4    1    8    179.974
  11    4    1    9      0.026
   3    5   17   15      0.026
   3    6   18   15      0.026
  16   10   14   22    179.974
  16   10   14   21      0.026
  19   11    4    1    179.974
  20   11    4    1      0.026
  10   14   22   20    179.974
  21   14   22   20      0.026
  17   15   16   10    179.974
  18   15   16   10      0.026
  15   16   10   14      0.026
   5   17   15   16    179.974
   5   17   15   18      0.026
   6   18   15   16    179.974
   6   18   15   17      0.026
  21   19   11    4    179.974
  21   19   11   20      0.026
  22   20   11    4    179.974
  22   20   11   19      0.026
  14   21   19   11      0.026
  14   22   20   11      0.026
  19   21   14   10    179.974
  19   21   14   22      0.026
   2    3    5   17    179.974
   6    3    5   17      0.026