Sign In Join Free

Products Information

2,3-dimethoxybenzaldehyde
2,3-dimethoxybenzaldehyde ID: AN-42345
CAS:86-51-1
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:O(c1c(OC)cccc1C=O)C	66581
FORMULA: C9H10O3
MASS: 166.1739
EXACT MASS: 166.0629942
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    3.0000     4.3589     0.0000 
   C   4    1.0000     1.7320     2.6458     0.0000 
   C   5    1.7320     1.0000     3.4641     1.0000     0.0000 
   C   6    1.7321     2.6458     1.7320     1.0001     1.7321     0.0000 
   C   7    2.6457     1.7320     3.6055     1.7320     1.0000     2.0000 
   C   8    2.6458     3.0000     2.0000     1.7321     2.0000     1.0000 
   C   9    3.0000     2.6457     3.0000     2.0000     1.7320     1.7321 
   C  10    2.0000     3.4641     1.0000     1.7321     2.6458     1.0000 
   C  11    1.0000     1.7320     4.0000     1.7320     2.0000     2.6458 
   C  12    3.0000     1.0001     5.1962     2.6458     1.7321     3.4642 
   H  13    3.1407     1.8397     4.2100     2.2900     1.4158     2.6200 
   H  14    3.1408     3.6200     1.7732     2.2901     2.6200     1.4158 
   H  15    3.6200     3.1407     3.3533     2.6200     2.2901     2.2901 
   H  16    1.7733     3.5191     1.4158     1.8397     2.8292     1.4158 
   H  17    1.1766     1.1121     4.0478     1.5200     1.4956     2.5121 
   H  18    1.6199     1.8397     4.6200     2.2900     2.3716     3.2380 
   H  19    1.1766     2.3520     4.0477     2.1114     2.5558     2.9083 
   H  20    3.0634     1.1766     4.9156     2.5121     1.5201     3.1996 
   H  21    3.6200     1.6200     5.7415     3.2380     2.2901     4.0131 
   H  22    3.0634     1.1767     5.5323     2.9083     2.1115     3.8122 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   C  10    3.0000     1.7320     2.6458     0.0000 
   C  11    3.0000     3.4641     3.6055     3.0000     0.0000 
   C  12    2.0000     3.6056     3.0000     4.3590     2.6458     0.0000 
   H  13    0.6200     2.2901     1.4157     3.6200     3.3533     1.7733 
   H  14    2.2901     0.6200     1.4158     1.8397     4.0130     4.2101 
   H  15    1.4158     1.4158     0.6200     3.1408     4.2100     3.3533 
   H  16    3.3533     2.2901     3.1408     0.6200     2.7431     4.4727 
   H  17    2.4825     3.1995     3.1879     3.0634     0.6200     2.0404 
   H  18    3.3533     4.0130     4.0601     3.6200     0.6200     2.6009 
   H  19    3.5505     3.8121     4.0750     3.0634     0.6200     3.2567 
   H  20    1.4956     3.1880     2.4825     4.1518     2.9083     0.6200 
   H  21    2.3716     4.0602     3.3533     4.9340     3.2380     0.6200 
   H  22    2.5558     4.0751     3.5505     4.6403     2.5121     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6199     1.6200     0.0000 
   H  16    3.9665     2.4522     3.6739     0.0000 
   H  17    2.7824     3.7870     3.7712     2.9283     0.0000 
   H  18    3.6200     4.5801     4.6468     3.3533     0.8768     0.0000 
   H  19    3.9390     4.3170     4.6900     2.6913     1.2399     0.8768 
   H  20    1.1753     3.7712     2.7824     4.3483     2.2884     2.9813 
   H  21    2.0000     4.6469     3.6200     5.0728     2.6423     3.1408 
   H  22    2.3826     4.6901     3.9391     4.6767     1.9642     2.3258 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    3.5282     0.0000 
   H  21    3.8414     0.8768     0.0000 
   H  22    3.0875     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4907554443
   O   2   -0.4914307752
   O   3   -0.2955743287
   C   4    0.1716363464
   C   5    0.1621773521
   C   6    0.0594217296
   C   7   -0.0162606563
   C   8   -0.0477815353
   C   9   -0.0574175664
   C  10    0.1538207157
   C  11    0.0789920452
   C  12    0.0789625270
   H  13    0.0655219338
   H  14    0.0625589581
   H  15    0.0618926254
   H  16    0.1082622733
   H  17    0.0659958170
   H  18    0.0659958170
   H  19    0.0659958170
   H  20    0.0659954496
   H  21    0.0659954496
   H  22    0.0659954496


BOND ANGLES
   4    1   11  Car   O3   C3    120.001
   5    2   12  Car   O3   C3    120.001
   1    4    5   O3  Car  Car    120.001
   1    4    6   O3  Car  Car    119.998
   5    4    6  Car  Car  Car    120.001
   2    5    4   O3  Car  Car    119.999
   2    5    7   O3  Car  Car    120.001
   4    5    7  Car  Car  Car    120.001
   4    6    8  Car  Car  Car    119.998
   4    6   10  Car  Car   C2    120.001
   8    6   10  Car  Car   C2    120.001
   5    7    9  Car  Car  Car    120.001
   5    7   13  Car  Car   HC    120.002
   9    7   13  Car  Car   HC    119.998
   6    8    9  Car  Car  Car    119.998
   6    8   14  Car  Car   HC    120.002
   9    8   14  Car  Car   HC    120.000
   7    9    8  Car  Car  Car    120.001
   7    9   15  Car  Car   HC    120.001
   8    9   15  Car  Car   HC    119.998
   3   10    6   O2   C2  Car    119.999
   3   10   16   O2   C2   HC    120.001
   6   10   16  Car   C2   HC    120.001
   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     89.996
   2   12   21   O3   C3   HC    179.974
   2   12   22   O3   C3   HC     90.004
  20   12   21   HC   C3   HC     90.000
  20   12   22   HC   C3   HC    179.974
  21   12   22   HC   C3   HC     90.000


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