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(2-benzyloxy-5-fluoro-phenyl)boronic acid
(2-benzyloxy-5-fluoro-phenyl)boronic acid ID: AN-27371
CAS:779331-47-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1cc(c(OCc2ccccc2)cc1)B(O)O	2782666
FORMULA: C13H12BFO3
MASS: 246.0420
EXACT MASS: 246.0863529
INTERATOMIC DISTANCES

              F   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    3.6055     3.0000     0.0000 
   O   4    4.3589     1.7320     1.7321     0.0000 
   C   5    4.5826     1.0000     4.0000     2.6457     0.0000 
   C   6    5.5678     1.7321     4.5826     3.0000     1.0001     0.0000 
   C   7    3.0000     1.0000     2.6458     2.0000     1.7320     2.6458 
   C   8    2.6457     1.7321     1.7320     1.7321     2.6458     3.4642 
   C   9    2.6458     1.7320     3.4641     3.0000     2.0000     3.0000 
   C  10    6.0000     2.0000     4.3590     2.6458     1.7321     1.0000 
   C  11    6.2450     2.6458     5.5678     4.0000     1.7321     1.0000 
   C  12    1.7320     2.6458     2.0000     2.6458     3.4641     4.3590 
   C  13    1.7320     2.6458     3.6055     3.6056     3.0000     4.0001 
   C  14    1.0000     3.0000     3.0000     3.4641     3.6055     4.5826 
   C  15    7.0000     3.0000     5.1962     3.4641     2.6458     1.7320 
   C  16    7.2111     3.4641     6.2450     4.5826     2.6458     1.7320 
   C  17    7.5498     3.6055     6.0828     4.3589     3.0000     2.0000 
   B  18    3.4641     2.0000     1.0000     1.0001     3.0000     3.6056 
   H  19    4.8384     1.5967     4.5875     3.2657     0.6200     1.0813 
   H  20    4.0630     1.0813     3.9400     2.8114     0.6200     1.5968 
   H  21    3.1408     1.8397     4.0130     3.3533     1.7732     2.7431 
   H  22    5.7153     1.7732     3.7980     2.0698     1.8397     1.4158 
   H  23    6.1257     2.8292     5.8194     4.3433     1.8397     1.4158 
   H  24    1.8397     3.1408     1.7732     2.8292     4.0130     4.8708 
   H  25    1.8396     3.1408     4.2100     4.2101     3.3533     4.3434 
   H  26    7.3297     3.3533     5.2331     3.5191     3.1408     2.2901 
   H  27    7.6540     4.0130     6.8428     5.1927     3.1408     2.2900 
   H  28    8.1660     4.2100     6.6018     4.8707     3.6200     2.6199 
   H  29    4.2100     3.3533     0.6200     1.8397     4.3433     4.8213 
   H  30    4.8708     2.2901     1.8397     0.6200     3.1407     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    3.0000     3.6056     3.6056     0.0000 
   C  11    3.4641     4.3590     3.6055     1.7320     0.0000 
   C  12    1.7321     1.0000     2.0000     4.5826     5.1962     0.0000 
   C  13    1.7321     2.0000     1.0001     4.5827     4.5826     1.7320 
   C  14    2.0000     1.7320     1.7321     5.0001     5.2915     1.0000 
   C  15    4.0000     4.5826     4.5826     1.0000     2.0000     5.5678 
   C  16    4.3589     5.1962     4.5826     2.0000     1.0000     6.0828 
   C  17    4.5826     5.2915     5.0000     1.7320     1.7320     6.2450 
   B  18    1.7321     1.0000     2.6458     3.4642     4.5826     1.7320 
   H  19    2.1828     3.1512     2.1942     2.0296     1.4157     3.8917 
   H  20    1.4156     2.4060     1.4331     2.3452     2.1829     3.1022 
   H  21    1.4158     2.2901     0.6200     3.4849     3.2070     2.6200 
   H  22    2.7430     3.2070     3.4849     0.6201     2.2901     4.2029 
   H  23    3.5191     4.4727     3.4849     2.2901     0.6200     5.2331 
   H  24    2.2901     1.4157     2.6200     5.0105     5.7415     0.6200 
   H  25    2.2901     2.6200     1.4158     5.0105     4.8213     2.2901 
   H  26    4.3433     4.8213     5.0104     1.4158     2.6200     5.8194 
   H  27    4.8707     5.7415     5.0104     2.6199     1.4157     6.6018 
   H  28    5.1927     5.8809     5.6199     2.2900     2.2900     6.8428 
   H  29    3.1408     2.2901     4.0131     4.4727     5.8194     2.6200 
   H  30    2.6200     2.2901     3.6200     2.8292     4.3433     3.1408 

              C  13      C  14      C  15      C  16      C  17      B  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    5.5678     6.0000     0.0000 
   C  16    5.5678     6.2450     1.7320     0.0000 
   C  17    6.0000     6.5575     1.0000     1.0000     0.0000 
   B  18    3.0000     2.6457     4.3590     5.2915     5.1962     0.0000 
   H  19    3.1671     3.8981     2.8114     2.4060     2.9562     3.5889 
   H  20    2.4267     3.1102     3.2657     3.1512     3.5889     2.9562 
   H  21    1.4158     2.2901     4.4187     4.2029     4.7206     3.1408 
   H  22    4.4187     4.7206     1.4158     2.6200     2.2901     2.9436 
   H  23    4.4187     5.2101     2.6200     1.4158     2.2901     4.8213 
   H  24    2.2900     1.4158     5.9770     6.6018     6.7055     1.8396 
   H  25    0.6200     1.4158     5.9770     5.8194     6.3328     3.6200 
   H  26    5.9770     6.3328     0.6200     2.2901     1.4158     4.4727 
   H  27    5.9770     6.7055     2.2900     0.6200     1.4158     5.8809 
   H  28    6.6200     7.1725     1.4157     1.4158     0.6200     5.7415 
   H  29    4.2100     3.6200     5.2331     6.4222     6.1648     1.4158 
   H  30    4.2101     4.0131     3.5191     4.8212     4.4726     1.4158 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7970     0.0000 
   H  21    1.7991     1.1540     0.0000 
   H  22    2.2861     2.3980     3.4724     0.0000 
   H  23    1.3415     2.1355     3.0074     2.8059     0.0000 
   H  24    4.4690     3.6870     3.2400     4.5826     5.8080     0.0000 
   H  25    3.4184     2.7467     1.6200     4.9003     4.5826     2.8059 
   H  26    3.3701     3.7575     4.9003     1.6200     3.2400     6.1810 
   H  27    2.8161     3.5955     4.5826     3.2400     1.6199     7.1370 
   H  28    3.5651     4.2080     5.3371     2.8059     2.8059     7.2919 
   H  29    4.9496     4.3563     4.5380     3.8787     6.1236     2.3716 
   H  30    3.7574     3.3701     3.9665     2.2146     4.7432     3.2380 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    6.4201     0.0000 
   H  27    6.1810     2.8059     0.0000 
   H  28    6.9508     1.6199     1.6200     0.0000 
   H  29    4.8185     5.1962     7.0323     6.6486     0.0000 
   H  30    4.8185     3.4641     5.4399     4.9339     1.7321     0.0000 




ATOMIC CHARGES
   F   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   B  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000
   H  25    0.0000000000
   H  26    0.0000000000
   H  27    0.0000000000
   H  28    0.0000000000
   H  29    0.0000000000
   H  30    0.0000000000


BOND ANGLES
   5    2    7   C3   O3  Car    119.999
  18    3   29   B2   O3   HO    120.001
  18    4   30   B2   O3   HO    119.998
   2    5    6   O3   C3  Car    120.001
   2    5   19   O3   C3   HC    159.996
   2    5   20   O3   C3   HC     80.006
   6    5   19  Car   C3   HC     80.003
   6    5   20  Car   C3   HC    159.993
  19    5   20   HC   C3   HC     79.990
   5    6   10   C3  Car  Car    119.998
   5    6   11   C3  Car  Car    120.001
  10    6   11  Car  Car  Car    120.001
   2    7    8   O3  Car  Car    120.001
   2    7    9   O3  Car  Car    120.001
   8    7    9  Car  Car  Car    119.998
   7    8   12  Car  Car  Car    120.001
   7    8   18  Car  Car   B2    119.998
  12    8   18  Car  Car   B2    120.001
   7    9   13  Car  Car  Car    119.998
   7    9   21  Car  Car   HC    120.002
  13    9   21  Car  Car   HC    120.000
   6   10   15  Car  Car  Car    120.001
   6   10   22  Car  Car   HC    119.997
  15   10   22  Car  Car   HC    120.002
   6   11   16  Car  Car  Car    119.999
   6   11   23  Car  Car   HC    120.001
  16   11   23  Car  Car   HC    120.001
   8   12   14  Car  Car  Car    120.001
   8   12   24  Car  Car   HC    119.998
  14   12   24  Car  Car   HC    120.002
   9   13   14  Car  Car  Car    120.001
   9   13   25  Car  Car   HC    119.998
  14   13   25  Car  Car   HC    120.001
   1   14   12    F  Car  Car    120.001
   1   14   13    F  Car  Car    119.999
  12   14   13  Car  Car  Car    120.001
  10   15   17  Car  Car  Car    119.999
  10   15   26  Car  Car   HC    120.001
  17   15   26  Car  Car   HC    120.001
  11   16   17  Car  Car  Car    120.001
  11   16   27  Car  Car   HC    119.998
  17   16   27  Car  Car   HC    120.002
  15   17   16  Car  Car  Car    120.001
  15   17   28  Car  Car   HC    119.998
  16   17   28  Car  Car   HC    120.002
   3   18    4   O3   B2   O3    120.001
   3   18    8   O3   B2  Car    120.001
   4   18    8   O3   B2  Car    119.998


TORSION ANGLES
   7    2    5    6    179.974
   7    2    5   19      0.026
   7    2    5   20      0.026
   5    2    7    8    179.974
   5    2    7    9      0.026
  29    3   18    4      0.026
  29    3   18    8    179.974
  30    4   18    3      0.026
  30    4   18    8    179.974
   2    5    6   10      0.026
   2    5    6   11    179.974
  19    5    6   10    179.974
  19    5    6   11      0.026
  20    5    6   10    179.974
  20    5    6   11      0.026
   5    6   10   15    179.974
   5    6   10   22      0.026
  11    6   10   15      0.026
  11    6   10   22    179.974
   5    6   11   16    179.974
   5    6   11   23      0.026
  10    6   11   16      0.026
  10    6   11   23    179.974
   2    7    8   12    179.974
   2    7    8   18      0.026
   9    7    8   12      0.026
   9    7    8   18    179.974
   2    7    9   13    179.974
   2    7    9   21      0.026
   8    7    9   13      0.026
   8    7    9   21    179.974
   7    8   12   14      0.026
   7    8   12   24    179.974
  18    8   12   14    179.974
  18    8   12   24      0.026
   7    8   18    3    179.974
   7    8   18    4      0.026
  12    8   18    3      0.026
  12    8   18    4    179.974
   7    9   13   14      0.026
   7    9   13   25    179.974
  21    9   13   14    179.974
  21    9   13   25      0.026
   6   10   15   17      0.026
   6   10   15   26    179.974
  22   10   15   17    179.974
  22   10   15   26      0.026
   6   11   16   17      0.026
   6   11   16   27    179.974
  23   11   16   17    179.974
  23   11   16   27      0.026
   8   12   14    1    179.974
   8   12   14   13      0.026
  24   12   14    1      0.026
  24   12   14   13    179.974
   9   13   14    1    179.974
   9   13   14   12      0.026
  25   13   14    1      0.026
  25   13   14   12    179.974
  10   15   17   16      0.026
  10   15   17   28    179.974
  26   15   17   16    179.974
  26   15   17   28      0.026
  11   16   17   15      0.026
  11   16   17   28    179.974
  27   16   17   15    179.974
  27   16   17   28      0.026