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Boronic acid, phenyl-
Boronic acid, phenyl- ID: API-19330
CAS:98-80-6
Supplier:APIchem

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SMILES:OB(O)c1ccccc1	ChemMol.com
FORMULA: C6H7BO2
MASS: 121.9296
EXACT MASS: 122.0539099
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   C   3    1.7320     1.7320     0.0000 
   C   4    2.6457     2.0000     1.0000     0.0000 
   C   5    2.0000     2.6457     1.0000     1.7320     0.0000 
   C   6    3.4641     3.0000     1.7320     1.0000     2.0000     0.0000 
   C   7    3.0000     3.4641     1.7320     2.0000     1.0000     1.7320 
   C   8    3.6055     3.6055     2.0000     1.7320     1.7320     1.0000 
   B   9    1.0000     1.0000     1.0000     1.7320     1.7320     2.6457 
   H  10    2.8291     1.7732     1.4157     0.6200     2.2900     1.4158 
   H  11    1.7733     2.8292     1.4158     2.2901     0.6201     2.6200 
   H  12    4.0130     3.3533     2.2900     1.4158     2.6199     0.6200 
   H  13    3.3533     4.0130     2.2901     2.6200     1.4158     2.2901 
   H  14    4.2100     4.2100     2.6200     2.2901     2.2901     1.4158 
   H  15    0.6200     1.8396     2.2901     3.1407     2.6200     4.0130 
   H  16    1.8396     0.6200     2.2901     2.6200     3.1407     3.6200 

              C   7      C   8      B   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   B   9    2.6457     3.0000     0.0000 
   H  10    2.6199     2.2900     1.8396     0.0000 
   H  11    1.4158     2.2901     1.8397     2.8059     0.0000 
   H  12    2.2900     1.4157     3.1407     1.6200     3.2400     0.0000 
   H  13    0.6201     1.4158     3.1408     3.2400     1.6200     2.8059 
   H  14    1.4158     0.6200     3.6200     2.8059     2.8059     1.6199 
   H  15    3.6200     4.2100     1.4158     3.2379     2.3716     4.5379 
   H  16    4.0130     4.2100     1.4158     2.3716     3.2380     3.9665 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    3.9665     4.8185     0.0000 
   H  16    4.5380     4.8185     1.7320     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
   B   9    0.0000000000
   H  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


BOND ANGLES
   9    1   15   B2   O3   HO    120.001
   9    2   16   B2   O3   HO    120.001
   4    3    5  Car  Car  Car    119.999
   4    3    9  Car  Car   B2    120.001
   5    3    9  Car  Car   B2    120.001
   3    4    6  Car  Car  Car    120.001
   3    4   10  Car  Car   HC    119.998
   6    4   10  Car  Car   HC    120.002
   3    5    7  Car  Car  Car    120.001
   3    5   11  Car  Car   HC    120.002
   7    5   11  Car  Car   HC    119.997
   4    6    8  Car  Car  Car    120.001
   4    6   12  Car  Car   HC    120.002
   8    6   12  Car  Car   HC    119.998
   5    7    8  Car  Car  Car    120.001
   5    7   13  Car  Car   HC    119.997
   8    7   13  Car  Car   HC    120.002
   6    8    7  Car  Car  Car    119.999
   6    8   14  Car  Car   HC    120.001
   7    8   14  Car  Car   HC    120.001
   1    9    2   O3   B2   O3    119.999
   1    9    3   O3   B2  Car    120.001
   2    9    3   O3   B2  Car    120.001


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