Sign In Join Free

Products Information

o-tolylboronic acid
o-tolylboronic acid ID: AN-14545
CAS:16419-60-6
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:OB(O)c1c(cccc1)C	2733267
FORMULA: C7H9BO2
MASS: 135.9562
EXACT MASS: 136.0695599
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    2.6458     2.0000     0.0000 
   C   4    1.7321     1.7320     1.0000     0.0000 
   C   5    3.4641     3.0000     1.0000     1.7320     0.0000 
   C   6    2.0000     2.6458     1.7321     1.0001     2.0000     0.0000 
   C   7    3.0000     1.7320     1.0000     1.7320     1.7320     2.6458 
   C   8    3.6056     3.6055     1.7320     2.0000     1.0000     1.7321 
   C   9    3.0000     3.4641     2.0000     1.7321     1.7321     1.0000 
   B  10    1.0001     1.0000     1.7320     1.0000     2.6457     1.7321 
   H  11    4.0130     3.3533     1.4158     2.2900     0.6200     2.6200 
   H  12    1.7732     2.8292     2.2901     1.4158     2.6200     0.6200 
   H  13    2.4825     1.1121     1.1766     1.5200     2.1114     2.5121 
   H  14    3.3533     1.8396     1.6199     2.2900     2.2900     3.2380 
   H  15    3.5505     2.3520     1.1766     2.1114     1.5200     2.9083 
   H  16    4.2101     4.2100     2.2901     2.6200     1.4158     2.2901 
   H  17    3.3533     4.0130     2.6200     2.2901     2.2901     1.4158 
   H  18    1.8397     0.6200     2.6200     2.2901     3.6200     3.1408 
   H  19    0.6200     1.8397     3.1408     2.2901     4.0131     2.6200 

              C   7      C   8      C   9      B  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    3.0000     1.0001     0.0000 
   B  10    2.0000     3.0000     2.6458     0.0000 
   H  11    1.8397     1.4157     2.2901     3.1407     0.0000 
   H  12    3.1408     2.2901     1.4158     1.8397     3.2400     0.0000 
   H  13    0.6200     2.9083     3.0634     1.4955     2.3470     2.9170 
   H  14    0.6200     3.2379     3.6200     2.3715     2.2901     3.7058 
   H  15    0.6200     2.5121     3.0634     2.5557     1.4245     3.4624 
   H  16    3.1407     0.6200     1.4158     3.6200     1.6199     2.8059 
   H  17    3.6200     1.4158     0.6200     3.1408     2.8059     1.6200 
   H  18    2.2901     4.2100     4.0131     1.4158     3.9665     3.2380 
   H  19    3.3533     4.2101     3.6200     1.4158     4.5380     2.3716 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 
   H  15    1.2399     0.8768     0.0000 
   H  16    3.4624     3.7058     2.9170     0.0000 
   H  17    3.6727     4.2400     3.6727     1.6200     0.0000 
   H  18    1.6779     2.2900     2.9055     4.8185     4.5380     0.0000 
   H  19    2.7824     3.6200     3.9391     4.8185     3.9665     1.7321 

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



ATOMIC CHARGES
   O   1    0.0000000000
   O   2    0.0000000000
   C   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
   B  10    0.0000000000
   H  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
  10    1   19   B2   O3   HO    119.998
  10    2   18   B2   O3   HO    120.001
   4    3    5  Car  Car  Car    120.001
   4    3    7  Car  Car   C3    119.999
   5    3    7  Car  Car   C3    120.001
   3    4    6  Car  Car  Car    120.001
   3    4   10  Car  Car   B2    120.001
   6    4   10  Car  Car   B2    119.998
   3    5    8  Car  Car  Car    120.001
   3    5   11  Car  Car   HC    120.002
   8    5   11  Car  Car   HC    119.998
   4    6    9  Car  Car  Car    119.998
   4    6   12  Car  Car   HC    120.000
   9    6   12  Car  Car   HC    120.002
   3    7   13  Car   C3   HC     89.999
   3    7   14  Car   C3   HC    179.974
   3    7   15  Car   C3   HC     90.001
  13    7   14   HC   C3   HC     90.000
  13    7   15   HC   C3   HC    179.974
  14    7   15   HC   C3   HC     90.000
   5    8    9  Car  Car  Car    120.001
   5    8   16  Car  Car   HC    120.001
   9    8   16  Car  Car   HC    119.998
   6    9    8  Car  Car  Car    119.998
   6    9   17  Car  Car   HC    120.002
   8    9   17  Car  Car   HC    120.000
   1   10    2   O3   B2   O3    120.001
   1   10    4   O3   B2  Car    119.998
   2   10    4   O3   B2  Car    120.001


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