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4-Butoxyphenylboronic Acid
4-Butoxyphenylboronic Acid ID: API-28853
CAS:105365-51-3
Supplier:APIchem

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SMILES:O(CCCC)c1ccc(cc1)B(O)O	ChemMol.com
FORMULA: C10H15BO3
MASS: 194.0353
EXACT MASS: 194.1114247
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    4.5826     1.7321     0.0000 
   C   4    1.7320     6.2450     6.0000     0.0000 
   C   5    2.6457     7.0000     6.5574     1.0000     0.0000 
   C   6    1.0000     5.2915     5.0000     1.0000     1.7320     0.0000 
   C   7    3.4641     7.9373     7.5498     1.7320     1.0000     2.6457 
   C   8    1.0000     3.6056     3.6055     2.6457     3.4641     1.7320 
   C   9    1.7321     3.0000     3.4641     3.4641     4.3589     2.6458 
   C  10    1.7320     3.4641     3.0000     3.0000     3.6055     2.0000 
   C  11    3.0000     1.7321     1.7320     4.5826     5.2915     3.6055 
   C  12    2.6458     2.0000     2.6458     4.3589     5.1962     3.4641 
   C  13    2.6457     2.6458     2.0000     4.0000     4.5826     3.0000 
   B  14    4.0000     1.0001     1.0000     5.5678     6.2450     4.5826 
   H  15    2.1828     6.7558     6.5860     0.6200     1.0813     1.5967 
   H  16    1.4155     5.9981     5.9239     0.6200     1.5968     1.0812 
   H  17    2.4059     6.5507     6.0148     1.0812     0.6200     1.4155 
   H  18    3.1512     7.3456     6.7707     1.5968     0.6200     2.1829 
   H  19    1.0812     4.8263     4.4225     1.5967     2.1829     0.6200 
   H  20    1.5968     5.6193     5.1441     1.0812     1.4155     0.6200 
   H  21    3.8121     8.1613     7.6458     2.1114     1.1766     2.9083 
   H  22    4.0130     8.5255     8.1660     2.2901     1.6200     3.2380 
   H  23    3.1995     7.7565     7.5040     1.5200     1.1766     2.5121 
   H  24    1.8397     3.3533     4.0130     3.5192     4.4726     2.8292 
   H  25    1.8396     4.0130     3.3533     2.7431     3.2069     1.7732 
   H  26    3.1408     1.7732     2.8292     4.8708     5.7415     4.0130 
   H  27    3.1407     2.8292     1.7732     4.3433     4.8212     3.3533 
   H  28    5.1927     0.6200     1.8397     6.8428     7.5792     5.8809 
   H  29    5.1927     1.8397     0.6200     6.6200     7.1725     5.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.3589     0.0000 
   C   9    5.1962     1.0001     0.0000 
   C  10    4.5826     1.0000     1.7321     0.0000 
   C  11    6.2450     2.0000     1.7321     1.7320     0.0000 
   C  12    6.0828     1.7321     1.0000     2.0000     1.0001     0.0000 
   C  13    5.5678     1.7320     2.0000     1.0000     1.0000     1.7321 
   B  14    7.2111     3.0000     2.6458     2.6457     1.0000     1.7321 
   H  15    1.4156     3.1512     3.8917     3.5889     5.1245     4.8281 
   H  16    2.1829     2.4059     3.1021     2.9561     4.3997     4.0506 
   H  17    1.5967     3.1021     4.0507     3.1102     4.8262     4.8211 
   H  18    1.0812     3.8917     4.8282     3.8982     5.6193     5.6149 
   H  19    3.1512     1.4155     2.4059     1.4332     3.1102     3.1022 
   H  20    2.4059     2.1829     3.1513     2.1944     3.8982     3.8918 
   H  21    0.6200     4.6402     5.5323     4.7390     6.4445     6.3723 
   H  22    0.6200     4.9340     5.7415     5.1927     6.8428     6.6486 
   H  23    0.6200     4.1517     4.9156     4.5067     6.1022     5.8449 
   H  24    5.2330     1.4158     0.6200     2.2901     2.2901     1.4158 
   H  25    4.2029     1.4157     2.2901     0.6200     2.2900     2.6200 
   H  26    6.6018     2.2901     1.4158     2.6200     1.4158     0.6200 
   H  27    5.8193     2.2900     2.6200     1.4158     1.4157     2.2901 
   H  28    8.5255     4.2101     3.6200     4.0131     2.2901     2.6200 
   H  29    8.1660     4.2100     4.0131     3.6200     2.2901     3.1408 

              C  13      B  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   B  14    1.7320     0.0000 
   H  15    4.5875     6.1176     0.0000 
   H  16    3.9399     5.3983     0.7971     0.0000 
   H  17    4.0630     5.7556     1.4515     1.6888     0.0000 
   H  18    4.8385     6.5415     1.6889     2.2064     0.7971     0.0000 
   H  19    2.4267     4.0630     2.2063     1.6888     1.7320     2.5292 
   H  20    3.1671     4.8385     1.6888     1.4515     0.9349     1.7320 
   H  21    5.6972     7.3846     1.9301     2.6421     1.6343     0.8923 
   H  22    6.1810     7.8144     1.8777     2.6726     2.2128     1.6309 
   H  23    5.5055     7.0878     1.0254     1.8217     1.7880     1.5201 
   H  24    2.6200     3.1408     3.8653     3.0690     4.2428     4.9904 
   H  25    1.4158     3.1407     3.3572     2.8258     2.6630     3.4290 
   H  26    2.2901     1.8397     5.3074     4.5177     5.3920     6.1817 
   H  27    0.6200     1.8396     4.9496     4.3562     4.2619     5.0067 
   H  28    3.1408     1.4158     7.3612     6.6082     7.1158     7.9079 
   H  29    2.6200     1.4158     7.2057     6.5409     6.6257     7.3770 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.3355     2.5474     0.0000 
   H  22    3.7599     3.0231     0.8768     0.0000 
   H  23    3.0828     2.4199     1.2400     0.8768     0.0000 
   H  24    2.7169     3.3947     5.6264     5.7415     4.8869     0.0000 
   H  25    1.1541     1.7992     4.2961     4.8212     4.2001     2.8059 
   H  26    3.6870     4.4691     6.9178     7.1535     6.3310     1.6200 
   H  27    2.7467     3.4185     5.8870     6.4384     5.8173     3.2400 
   H  28    5.3995     6.1883     8.7344     9.1180     8.3575     3.9665 
   H  29    5.0419     5.7602     8.2549     8.7828     8.1237     4.5380 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    3.2400     0.0000 
   H  27    1.6200     2.8059     0.0000 
   H  28    4.5380     2.3716     3.2380     0.0000 
   H  29    3.9665     3.2380     2.3716     1.7321     0.0000 



ATOMIC CHARGES
   O   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
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   B  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
   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


BOND ANGLES
   6    1    8   C3   O3  Car    120.001
  14    2   28   B2   O3   HO    119.998
  14    3   29   B2   O3   HO    120.001
   5    4    6   C3   C3   C3    120.001
   5    4   15   C3   C3   HC     80.004
   5    4   16   C3   C3   HC    160.002
   6    4   15   C3   C3   HC    159.996
   6    4   16   C3   C3   HC     79.997
  15    4   16   HC   C3   HC     79.999
   4    5    7   C3   C3   C3    120.001
   4    5   17   C3   C3   HC     79.995
   4    5   18   C3   C3   HC    160.002
   7    5   17   C3   C3   HC    160.004
   7    5   18   C3   C3   HC     79.997
  17    5   18   HC   C3   HC     80.007
   1    6    4   O3   C3   C3    120.001
   1    6   19   O3   C3   HC     79.995
   1    6   20   O3   C3   HC    160.002
   4    6   19   C3   C3   HC    160.004
   4    6   20   C3   C3   HC     79.997
  19    6   20   HC   C3   HC     80.007
   5    7   21   C3   C3   HC     90.000
   5    7   22   C3   C3   HC    179.974
   5    7   23   C3   C3   HC     90.000
  21    7   22   HC   C3   HC     90.000
  21    7   23   HC   C3   HC    179.974
  22    7   23   HC   C3   HC     90.000
   1    8    9   O3  Car  Car    119.998
   1    8   10   O3  Car  Car    120.001
   9    8   10  Car  Car  Car    120.001
   8    9   12  Car  Car  Car    119.998
   8    9   24  Car  Car   HC    120.000
  12    9   24  Car  Car   HC    120.002
   8   10   13  Car  Car  Car    120.001
   8   10   25  Car  Car   HC    119.998
  13   10   25  Car  Car   HC    120.002
  12   11   13  Car  Car  Car    120.001
  12   11   14  Car  Car   B2    119.998
  13   11   14  Car  Car   B2    120.001
   9   12   11  Car  Car  Car    119.998
   9   12   26  Car  Car   HC    120.002
  11   12   26  Car  Car   HC    120.000
  10   13   11  Car  Car  Car    120.001
  10   13   27  Car  Car   HC    120.002
  11   13   27  Car  Car   HC    119.998
   2   14    3   O3   B2   O3    120.001
   2   14   11   O3   B2  Car    119.998
   3   14   11   O3   B2  Car    120.001


TORSION ANGLES
   8    1    6    4    179.974
   8    1    6   19      0.026
   8    1    6   20      0.026
   6    1    8    9    179.974
   6    1    8   10      0.026
  28    2   14    3      0.026
  28    2   14   11    179.974
  29    3   14    2      0.026
  29    3   14   11    179.974
   6    4    5    7    179.974
   6    4    5   17      0.026
   6    4    5   18      0.026
  15    4    5    7      0.026
  15    4    5   17    179.974
  15    4    5   18    179.974
  16    4    5    7      0.026
  16    4    5   17    179.974
  16    4    5   18    179.974
   5    4    6    1    179.974
   5    4    6   19      0.026
   5    4    6   20      0.026
  15    4    6    1      0.026
  15    4    6   19    179.974
  15    4    6   20    179.974
  16    4    6    1      0.026
  16    4    6   19    179.974
  16    4    6   20    179.974
   4    5    7   21    179.974
   4    5    7   22    180.000
   4    5    7   23      0.026
  17    5    7   21      0.026
  17    5    7   22    180.000
  17    5    7   23    179.974
  18    5    7   21      0.026
  18    5    7   22    180.000
  18    5    7   23    179.974
   1    8    9   12    179.974
   1    8    9   24      0.026
  10    8    9   12      0.026
  10    8    9   24    179.974
   1    8   10   13    179.974
   1    8   10   25      0.026
   9    8   10   13      0.026
   9    8   10   25    179.974
   8    9   12   11      0.026
   8    9   12   26    179.974
  24    9   12   11    179.974
  24    9   12   26      0.026
   8   10   13   11      0.026
   8   10   13   27    179.974
  25   10   13   11    179.974
  25   10   13   27      0.026
  13   11   12    9      0.026
  13   11   12   26    179.974
  14   11   12    9    179.974
  14   11   12   26      0.026
  12   11   13   10      0.026
  12   11   13   27    179.974
  14   11   13   10    179.974
  14   11   13   27      0.026
  12   11   14    2      0.026
  12   11   14    3    179.974
  13   11   14    2    179.974
  13   11   14    3      0.026