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1,3-benzodioxole-4-carbaldehyde
1,3-benzodioxole-4-carbaldehyde ID: AN-16978
CAS:7797-83-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O1c2c(OC1)cccc2C=O	82264
FORMULA: C8H6O3
MASS: 150.1314
EXACT MASS: 150.0316941
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.6094     0.0000 
   O   3    3.1698     4.2537     0.0000 
   C   4    0.9941     1.6117     2.6457     0.0000 
   C   5    1.6117     0.9941     3.4641     1.0000     0.0000 
   C   6    1.8228     2.5576     1.7320     1.0000     1.7320     0.0000 
   C   7    0.9940     0.9940     4.1097     1.6095     1.6095     2.5962 
   C   8    2.5576     1.8228     3.6055     1.7320     1.0000     2.0000 
   C   9    2.6956     2.9792     2.0000     1.7320     2.0000     1.0000 
   C  10    2.9792     2.6956     3.0000     2.0000     1.7320     1.7320 
   C  11    2.1710     3.3393     1.0000     1.7320     2.6457     1.0000 
   H  12    1.6055     1.1148     4.7280     2.1908     1.9925     3.1878 
   H  13    1.1148     1.6055     4.2670     1.9925     2.1908     2.9160 
   H  14    3.0271     1.9872     4.2100     2.2901     1.4158     2.6200 
   H  15    3.2152     3.5979     1.7732     2.2900     2.6199     1.4157 
   H  16    3.5979     3.2152     3.3533     2.6199     2.2900     2.2900 
   H  17    1.9729     3.3657     1.4158     1.8397     2.8292     1.4158 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5962     0.0000 
   C   9    3.3000     1.7320     0.0000 
   C  10    3.3000     1.0000     1.0000     0.0000 
   C  11    3.1210     3.0000     1.7320     2.6457     0.0000 
   H  12    0.6199     2.9160     3.8334     3.7237     3.7405     0.0000 
   H  13    0.6199     3.1878     3.7237     3.8334     3.2671     0.8294 
   H  14    2.8922     0.6200     2.2901     1.4158     3.6200     3.1006 
   H  15    3.8842     2.2900     0.6200     1.4158     1.8396     4.4322 
   H  16    3.8842     1.4157     1.4158     0.6200     3.1407     4.2779 
   H  17    2.9651     3.3533     2.2901     3.1408     0.6201     3.5784 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    3.5072     0.0000 
   H  15    4.2779     2.8059     0.0000 
   H  16    4.4322     1.6199     1.6200     0.0000 
   H  17    2.9955     3.9665     2.4522     3.6739     0.0000 



ATOMIC CHARGES
   O   1   -0.4519007465
   O   2   -0.4525786850
   O   3   -0.2955743199
   C   4    0.1763785255
   C   5    0.1669237590
   C   6    0.0595833004
   C   7    0.2332584837
   C   8   -0.0160992874
   C   9   -0.0477794368
   C  10   -0.0574155210
   C  11    0.1538228045
   H  12    0.1165716469
   H  13    0.1165716469
   H  14    0.0655239485
   H  15    0.0625589662
   H  16    0.0618926333
   H  17    0.1082622819


BOND ANGLES
   4    1    7  Car   O3   C3    108.103
   5    2    7  Car   O3   C3    108.103
   1    4    5   O3  Car  Car    107.848
   1    4    6   O3  Car  Car    132.151
   5    4    6  Car  Car  Car    120.001
   2    5    4   O3  Car  Car    107.848
   2    5    8   O3  Car  Car    132.151
   4    5    8  Car  Car  Car    120.001
   4    6    9  Car  Car  Car    119.999
   4    6   11  Car  Car   C2    120.001
   9    6   11  Car  Car   C2    120.001
   1    7    2   O3   C3   O3    108.098
   1    7   12   O3   C3   HC    167.937
   1    7   13   O3   C3   HC     83.965
   2    7   12   O3   C3   HC     83.965
   2    7   13   O3   C3   HC    167.937
  12    7   13   HC   C3   HC     83.972
   5    8   10  Car  Car  Car    119.999
   5    8   14  Car  Car   HC    120.001
  10    8   14  Car  Car   HC    120.001
   6    9   10  Car  Car  Car    120.001
   6    9   15  Car  Car   HC    119.998
  10    9   15  Car  Car   HC    120.002
   8   10    9  Car  Car  Car    120.001
   8   10   16  Car  Car   HC    119.998
   9   10   16  Car  Car   HC    120.002
   3   11    6   O2   C2  Car    120.001
   3   11   17   O2   C2   HC    120.002
   6   11   17  Car   C2   HC    119.997


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