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2,5-Dimethoxyphenylboronic acid
2,5-Dimethoxyphenylboronic acid ID: API-28618
CAS:107099-99-0
Supplier:APIchem

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SMILES:O(c1c(cc(OC)cc1)B(O)O)C	ChemMol.com
FORMULA: C8H11BO4
MASS: 181.9815
EXACT MASS: 182.0750392
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    3.0000     3.6055     0.0000 
   O   4    1.7320     4.3589     1.7321     0.0000 
   C   5    1.7321     2.6457     1.7320     1.7321     0.0000 
   C   6    1.0000     3.0000     2.6458     2.0000     1.0001     0.0000 
   C   7    2.6458     1.7320     2.0000     2.6458     1.0000     1.7321 
   C   8    3.0000     1.0000     3.0000     3.4641     1.7320     2.0000 
   C   9    1.7320     2.6458     3.4641     3.0000     1.7321     1.0000 
   C  10    2.6458     1.7320     3.6055     3.6056     2.0000     1.7321 
   C  11    1.0000     4.5826     4.0000     2.6457     2.6458     1.7320 
   C  12    4.5826     1.0000     4.5826     5.1962     3.4641     3.6056 
   B  13    2.0000     3.4641     1.0000     1.0001     1.0000     1.7321 
   H  14    3.1408     1.8397     1.7732     2.8292     1.4157     2.2901 
   H  15    1.8397     3.1408     4.0130     3.3533     2.2901     1.4158 
   H  16    3.1408     1.8396     4.2100     4.2101     2.6200     2.2901 
   H  17    1.1766     5.0675     4.0478     2.5121     2.9083     2.1114 
   H  18    1.6199     5.0104     4.6200     3.2379     3.2380     2.2900 
   H  19    1.1766     4.1339     4.0477     2.9083     2.5121     1.5200 
   H  20    4.1339     1.1766     4.5067     4.9156     3.1995     3.1879 
   H  21    5.0104     1.6200     5.1927     5.7415     4.0130     4.0601 
   H  22    5.0675     1.1766     4.7390     5.5323     3.8121     4.0751 
   H  23    3.3533     4.2100     0.6200     1.8397     2.2901     3.1408 
   H  24    2.2901     4.8708     1.8397     0.6200     2.2901     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7321     0.0000 
   C  10    1.7320     1.0000     1.0001     0.0000 
   C  11    3.4641     3.6055     2.0000     3.0000     0.0000 
   C  12    2.6457     1.7320     3.0000     2.0000     5.0000     0.0000 
   B  13    1.7320     2.6457     2.6458     3.0000     3.0000     4.3589 
   H  14    0.6200     1.4158     2.6200     2.2900     4.0130     2.8292 
   H  15    2.6200     2.2901     0.6200     1.4158     1.7732     3.3533 
   H  16    2.2901     1.4158     1.4158     0.6200     3.3533     1.7732 
   H  17    3.8121     4.0750     2.5557     3.5505     0.6200     5.5456 
   H  18    4.0130     4.0601     2.3715     3.3533     0.6200     5.3370 
   H  19    3.1995     3.1879     1.4955     2.4825     0.6200     4.4738 
   H  20    2.5121     1.5200     2.4825     1.4955     4.4738     0.6200 
   H  21    3.2380     2.2901     3.3533     2.3715     5.3371     0.6200 
   H  22    2.9083     2.1114     3.5505     2.5558     5.5456     0.6200 
   H  23    2.6200     3.6200     4.0131     4.2100     4.3433     5.1927 
   H  24    3.1408     4.0131     3.6200     4.2101     3.1407     5.7415 

              B  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   B  13    0.0000 
   H  14    1.8396     0.0000 
   H  15    3.1408     3.2400     0.0000 
   H  16    3.6200     2.8059     1.6200     0.0000 
   H  17    3.0634     4.3170     2.3825     3.9391     0.0000 
   H  18    3.6200     4.5801     2.0000     3.6200     0.8768     0.0000 
   H  19    3.0634     3.7869     1.1752     2.7824     1.2399     0.8768 
   H  20    4.1517     2.8250     2.7823     1.1751     5.0383     4.7784 
   H  21    4.9340     3.4458     3.6200     2.0000     5.9079     5.6199 
   H  22    4.6402     2.9660     3.9391     2.3825     6.0738     5.9079 
   H  23    1.4158     2.3716     4.5380     4.8185     4.3108     4.9591 
   H  24    1.4158     3.2380     3.9665     4.8185     2.9170     3.7058 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.9261     0.0000 
   H  21    4.7785     0.8768     0.0000 
   H  22    5.0383     1.2400     0.8768     0.0000 
   H  23    4.4626     5.1259     5.8050     5.3313     0.0000 
   H  24    3.4624     5.4888     6.3006     6.0474     1.7321     0.0000 




ATOMIC CHARGES
   O   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
   C  12    0.0000000000
   B  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
   H  21    0.0000000000
   H  22    0.0000000000
   H  23    0.0000000000
   H  24    0.0000000000


BOND ANGLES
   6    1   11  Car   O3   C3    119.999
   8    2   12  Car   O3   C3    120.001
  13    3   23   B2   O3   HO    120.001
  13    4   24   B2   O3   HO    119.998
   6    5    7  Car  Car  Car    120.001
   6    5   13  Car  Car   B2    119.998
   7    5   13  Car  Car   B2    120.001
   1    6    5   O3  Car  Car    120.001
   1    6    9   O3  Car  Car    120.001
   5    6    9  Car  Car  Car    119.998
   5    7    8  Car  Car  Car    120.001
   5    7   14  Car  Car   HC    119.998
   8    7   14  Car  Car   HC    120.002
   2    8    7   O3  Car  Car    120.001
   2    8   10   O3  Car  Car    119.999
   7    8   10  Car  Car  Car    120.001
   6    9   10  Car  Car  Car    119.998
   6    9   15  Car  Car   HC    120.002
  10    9   15  Car  Car   HC    120.000
   8   10    9  Car  Car  Car    120.001
   8   10   16  Car  Car   HC    120.001
   9   10   16  Car  Car   HC    119.998
   1   11   17   O3   C3   HC     90.001
   1   11   18   O3   C3   HC    179.974
   1   11   19   O3   C3   HC     89.999
  17   11   18   HC   C3   HC     90.000
  17   11   19   HC   C3   HC    179.974
  18   11   19   HC   C3   HC     90.000
   2   12   20   O3   C3   HC     90.000
   2   12   21   O3   C3   HC    179.974
   2   12   22   O3   C3   HC     90.000
  20   12   21   HC   C3   HC     90.000
  20   12   22   HC   C3   HC    179.974
  21   12   22   HC   C3   HC     90.000
   3   13    4   O3   B2   O3    120.001
   3   13    5   O3   B2  Car    120.001
   4   13    5   O3   B2  Car    119.998


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