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sodium triacetoxyboron(1-)
sodium triacetoxyboron(1-) ID: AN-15594
CAS:56553-60-7
Supplier:AN PharmaTech Co Ltd

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SMILES:[Na+].O(C(=O)C)[B-](OC(=O)C)OC(=O)C	23676153
FORMULA: C6H9BNaO6
MASS: 210.9328
EXACT MASS: 211.0389877
INTERATOMIC DISTANCES

             Na   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Na   1    0.0000 
   O   2    1.4143     0.0000 
   O   3    1.4143     2.0000     0.0000 
   O   4    2.0000     1.4142     1.4142     0.0000 
   O   5    1.2393     1.7320     2.6458     2.9093     0.0000 
   O   6    2.9094     2.6458     1.7320     1.2394     4.0000     0.0000 
   O   7    2.6458     1.2393     2.9093     1.7320     2.8284     2.8285 
   C   8    2.6458     1.5059     2.3941     1.0000     3.2348     1.8804 
   C   9    2.3942     2.6458     1.0000     1.5060     3.6055     1.0000 
   C  10    1.5060     1.0000     2.6458     2.3941     1.0000     3.6055 
   C  11    3.6055     2.5035     3.1196     1.7320     4.2341     2.0178 
   C  12    3.1197     3.6055     1.7320     2.5036     4.3589     1.7320 
   C  13    2.5036     1.7321     3.6056     3.1196     1.7321     4.3590 
   B  14    1.0001     1.0000     1.0001     1.0000     2.0000     2.0000 
   H  15    2.5468     2.1115     3.8025     3.5257     1.5201     4.7547 
   H  16    3.1229     2.2901     4.2101     3.6354     2.2901     4.8708 
   H  17    2.6113     1.5201     3.5087     2.7933     2.1114     4.0204 
   H  18    3.5257     3.8024     2.1114     2.5468     4.7545     1.5200 
   H  19    3.6354     4.2100     2.2900     3.1229     4.8707     2.2900 
   H  20    2.7933     3.5087     1.5200     2.6113     4.0203     2.1115 
   H  21    3.8024     2.5467     3.5256     2.1114     4.2598     2.6019 
   H  22    4.2101     3.1229     3.6354     2.2901     4.8539     2.3256 
   H  23    3.5087     2.6112     2.7932     1.5200     4.2986     1.4636 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.2348     2.4495     0.0000 
   C  10    1.8803     2.4494     3.4641     0.0000 
   C  11    1.7320     1.0000     2.8754     3.4251     0.0000 
   C  12    4.2342     3.4252     1.0000     4.3589     3.7416     0.0000 
   C  13    2.0179     2.8754     4.3590     1.0001     3.7416     5.2915 
   B  14    2.0000     1.7320     1.7321     1.7320     2.6457     2.6458 
   H  15    2.6020     3.4039     4.6403     1.1767     4.3079     5.5256 
   H  16    2.3256     3.2678     4.9340     1.6200     4.0509     5.8809 
   H  17    1.4637     2.3914     4.1518     1.1766     3.1954     5.1222 
   H  18    4.2599     3.3661     1.1766     4.6402     3.5154     0.6200 
   H  19    4.8539     4.0361     1.6199     4.9339     4.3079     0.6200 
   H  20    4.2987     3.5920     1.1766     4.1517     4.0510     0.6201 
   H  21    1.5200     1.1766     3.4038     3.3660     0.6200     4.3079 
   H  22    2.2901     1.6200     3.2678     4.0361     0.6201     4.0510 
   H  23    2.1115     1.1766     2.3913     3.5920     0.6201     3.1953 

              C  13      B  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   B  14    2.6458     0.0000 
   H  15    0.6201     2.9083     0.0000 
   H  16    0.6200     3.2380     0.8769     0.0000 
   H  17    0.6200     2.5121     1.2400     0.8768     0.0000 
   H  18    5.5256     2.9083     5.8167     6.0924     5.2915     0.0000 
   H  19    5.8809     3.2380     6.0923     6.4759     5.7290     0.8768 
   H  20    5.1222     2.5121     5.2915     5.7290     5.0242     1.2400 
   H  21    3.5154     2.9082     4.1130     3.7416     2.9273     4.1129 
   H  22    4.3079     3.2380     4.8873     4.5792     3.7417     3.7417 
   H  23    4.0510     2.5120     4.5792     4.4261     3.5527     2.9272 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    4.8872     4.5792     0.0000 
   H  22    4.5792     4.4261     0.8768     0.0000 
   H  23    3.7416     3.5526     1.2400     0.8769     0.0000 



ATOMIC CHARGES
  Na   1    0.0000000000
   O   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   O   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


BOND ANGLES
  10    2   14   C2   O3   B2    119.999
   9    3   14   C2   O3   B2    120.001
   8    4   14   C2   O3   B2    119.999
   4    8    7   O3   C2   O2    120.001
   4    8   11   O3   C2   C3    119.999
   7    8   11   O2   C2   C3    120.001
   3    9    6   O3   C2   O2    120.001
   3    9   12   O3   C2   C3    119.999
   6    9   12   O2   C2   C3    120.001
   2   10    5   O3   C2   O2    120.001
   2   10   13   O3   C2   C3    120.001
   5   10   13   O2   C2   C3    119.998
   8   11   21   C2   C3   HC     90.001
   8   11   22   C2   C3   HC    179.974
   8   11   23   C2   C3   HC     90.004
  21   11   22   HC   C3   HC     89.995
  21   11   23   HC   C3   HC    179.974
  22   11   23   HC   C3   HC     90.000
   9   12   18   C2   C3   HC     90.001
   9   12   19   C2   C3   HC    179.974
   9   12   20   C2   C3   HC     90.004
  18   12   19   HC   C3   HC     90.000
  18   12   20   HC   C3   HC    179.974
  19   12   20   HC   C3   HC     89.995
  10   13   15   C2   C3   HC     89.999
  10   13   16   C2   C3   HC    179.974
  10   13   17   C2   C3   HC     89.996
  15   13   16   HC   C3   HC     90.005
  15   13   17   HC   C3   HC    179.974
  16   13   17   HC   C3   HC     90.000
   2   14    3   O3   B2   O3    179.974
   2   14    4   O3   B2   O3     90.000
   3   14    4   O3   B2   O3     89.997


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