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(2-fluoro-6-methoxy-phenyl)boronic acid
(2-fluoro-6-methoxy-phenyl)boronic acid ID: AN-36632
CAS:78495-63-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c(c(OC)ccc1)B(O)O	3294524
FORMULA: C7H8BFO3
MASS: 169.9460
EXACT MASS: 170.0550527
INTERATOMIC DISTANCES

              F   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    1.7320     3.0000     0.0000 
   O   4    3.0000     1.7320     1.7321     0.0000 
   C   5    1.7320     1.7321     1.7320     1.7321     0.0000 
   C   6    2.6458     1.0000     2.6458     2.0000     1.0001     0.0000 
   C   7    1.0000     2.6458     2.0000     2.6458     1.0000     1.7321 
   C   8    3.0000     1.7320     3.4641     3.0000     1.7321     1.0000 
   C   9    1.7320     3.0000     3.0000     3.4641     1.7320     2.0000 
   C  10    2.6457     2.6458     3.6055     3.6056     2.0000     1.7321 
   C  11    4.3589     1.0000     4.0000     2.6457     2.6458     1.7320 
   B  12    2.0000     2.0000     1.0000     1.0001     1.0000     1.7321 
   H  13    3.6200     1.8397     4.0130     3.3533     2.2901     1.4158 
   H  14    1.8397     3.6200     3.3533     4.0130     2.2900     2.6200 
   H  15    3.1407     3.1408     4.2100     4.2101     2.6200     2.2901 
   H  16    4.6402     1.1766     4.0478     2.5121     2.9083     2.1114 
   H  17    4.9339     1.6199     4.6200     3.2379     3.2380     2.2900 
   H  18    4.1517     1.1766     4.0477     2.9083     2.5121     1.5200 
   H  19    2.2901     3.3533     0.6200     1.8397     2.2901     3.1408 
   H  20    3.3533     2.2901     1.8397     0.6200     2.2901     2.6200 

              C   7      C   8      C   9      C  10      C  11      B  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7320     1.0001     1.0000     0.0000 
   C  11    3.4641     2.0000     3.6055     3.0000     0.0000 
   B  12    1.7320     2.6458     2.6457     3.0000     3.0000     0.0000 
   H  13    2.6200     0.6200     2.2901     1.4158     1.7732     3.1408 
   H  14    1.4158     2.2901     0.6200     1.4157     4.2100     3.1407 
   H  15    2.2901     1.4158     1.4158     0.6200     3.3533     3.6200 
   H  16    3.8121     2.5557     4.0750     3.5505     0.6200     3.0634 
   H  17    4.0130     2.3715     4.0601     3.3533     0.6200     3.6200 
   H  18    3.1995     1.4955     3.1879     2.4825     0.6200     3.0634 
   H  19    2.6200     4.0131     3.6200     4.2100     4.3433     1.4158 
   H  20    3.1408     3.6200     4.0131     4.2101     3.1407     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6200     1.6199     0.0000 
   H  16    2.3825     4.6900     3.9391     0.0000 
   H  17    2.0000     4.6468     3.6200     0.8768     0.0000 
   H  18    1.1752     3.7711     2.7824     1.2399     0.8768     0.0000 
   H  19    4.5380     3.9665     4.8185     4.3108     4.9591     4.4626 
   H  20    3.9665     4.5380     4.8185     2.9170     3.7058     3.4624 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    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
   B  12    0.0000000000
   H  13    0.0000000000
   H  14    0.0000000000
   H  15    0.0000000000
   H  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000


BOND ANGLES
   6    2   11  Car   O3   C3    119.999
  12    3   19   B2   O3   HO    120.001
  12    4   20   B2   O3   HO    119.998
   6    5    7  Car  Car  Car    120.001
   6    5   12  Car  Car   B2    119.998
   7    5   12  Car  Car   B2    120.001
   2    6    5   O3  Car  Car    120.001
   2    6    8   O3  Car  Car    120.001
   5    6    8  Car  Car  Car    119.998
   1    7    5    F  Car  Car    119.999
   1    7    9    F  Car  Car    120.001
   5    7    9  Car  Car  Car    120.001
   6    8   10  Car  Car  Car    119.998
   6    8   13  Car  Car   HC    120.002
  10    8   13  Car  Car   HC    120.000
   7    9   10  Car  Car  Car    120.001
   7    9   14  Car  Car   HC    120.002
  10    9   14  Car  Car   HC    119.998
   8   10    9  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    119.998
   9   10   15  Car  Car   HC    120.001
   2   11   16   O3   C3   HC     90.001
   2   11   17   O3   C3   HC    179.974
   2   11   18   O3   C3   HC     89.999
  16   11   17   HC   C3   HC     90.000
  16   11   18   HC   C3   HC    179.974
  17   11   18   HC   C3   HC     90.000
   3   12    4   O3   B2   O3    120.001
   3   12    5   O3   B2  Car    120.001
   4   12    5   O3   B2  Car    119.998


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