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(5-fluoro-2-methyl-phenyl)boronic acid
(5-fluoro-2-methyl-phenyl)boronic acid ID: AN-31161
CAS:163517-62-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1cc(c(cc1)C)B(O)O	2783190
FORMULA: C7H8BFO2
MASS: 153.9466
EXACT MASS: 154.0601381
INTERATOMIC DISTANCES

              F   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    4.3589     1.7321     0.0000 
   C   4    3.0000     2.6458     2.0000     0.0000 
   C   5    2.6458     1.7321     1.7320     1.0000     0.0000 
   C   6    2.6458     3.4641     3.0000     1.0000     1.7320     0.0000 
   C   7    1.7320     2.0000     2.6458     1.7321     1.0001     2.0000 
   C   8    4.0000     3.0000     1.7320     1.0000     1.7320     1.7320 
   C   9    1.7321     3.6056     3.6055     1.7320     2.0000     1.0000 
   C  10    1.0000     3.0000     3.4641     2.0000     1.7321     1.7321 
   B  11    3.4641     1.0001     1.0000     1.7320     1.0000     2.6457 
   H  12    3.1408     4.0130     3.3533     1.4158     2.2900     0.6200 
   H  13    1.8397     1.7732     2.8292     2.2901     1.4158     2.6200 
   H  14    4.0477     2.4825     1.1121     1.1766     1.5200     2.1114 
   H  15    4.6200     3.3533     1.8396     1.6199     2.2900     2.2900 
   H  16    4.0478     3.5505     2.3520     1.1766     2.1114     1.5200 
   H  17    1.8397     4.2101     4.2100     2.2901     2.6200     1.4158 
   H  18    4.2100     0.6200     1.8397     3.1408     2.2901     4.0131 
   H  19    4.8708     1.8397     0.6200     2.6200     2.2901     3.6200 

              C   7      C   8      C   9      C  10      B  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.7321     2.6457     0.0000 
   C  10    1.0000     3.0000     1.0001     0.0000 
   B  11    1.7321     2.0000     3.0000     2.6458     0.0000 
   H  12    2.6200     1.8397     1.4157     2.2901     3.1407     0.0000 
   H  13    0.6200     3.1408     2.2901     1.4158     1.8397     3.2400 
   H  14    2.5121     0.6200     2.9083     3.0634     1.4955     2.3470 
   H  15    3.2380     0.6200     3.2379     3.6200     2.3715     2.2901 
   H  16    2.9083     0.6200     2.5121     3.0634     2.5557     1.4245 
   H  17    2.2901     3.1407     0.6200     1.4158     3.6200     1.6199 
   H  18    2.6200     3.3533     4.2101     3.6200     1.4158     4.5380 
   H  19    3.1408     2.2901     4.2100     4.0131     1.4158     3.9665 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.9170     0.0000 
   H  15    3.7058     0.8768     0.0000 
   H  16    3.4624     1.2399     0.8768     0.0000 
   H  17    2.8059     3.4624     3.7058     2.9170     0.0000 
   H  18    2.3716     2.7824     3.6200     3.9391     4.8185     0.0000 
   H  19    3.2380     1.6779     2.2900     2.9055     4.8185     1.7321 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   F   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   C   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
   B  11    0.0000000000
   H  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


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


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