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4-Acetoxybenzaldehyde
4-Acetoxybenzaldehyde ID: API-42739
CAS:878-00-2
Supplier:APIchem

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SMILES:O(c1ccc(cc1)C=O)C(=O)C	ChemMol.com
FORMULA: C9H8O3
MASS: 164.1580
EXACT MASS: 164.0473441
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    4.5826     5.1962     0.0000 
   C   4    1.0000     2.0000     3.6056     0.0000 
   C   5    3.0000     3.4641     1.7321     2.0000     0.0000 
   C   6    1.7321     3.0000     3.0000     1.0001     1.7321     0.0000 
   C   7    1.7320     1.7320     3.4641     1.0000     1.7320     1.7321 
   C   8    2.6458     3.6056     2.0000     1.7321     1.0001     1.0000 
   C   9    2.6457     2.6457     2.6458     1.7320     1.0000     2.0000 
   C  10    1.0000     1.0000     5.2915     1.7320     3.6055     2.6458 
   C  11    4.0000     4.3589     1.0001     3.0000     1.0000     2.6458 
   C  12    1.7320     1.7320     6.2450     2.6457     4.5826     3.4641 
   H  13    1.8397     3.3533     3.3533     1.4158     2.2901     0.6200 
   H  14    1.8396     1.2347     4.0130     1.4157     2.2900     2.2901 
   H  15    3.1408     4.2100     1.7732     2.2901     1.4158     1.4158 
   H  16    3.1407     2.8292     2.8292     2.2900     1.4157     2.6200 
   H  17    4.3433     4.4726     1.4158     3.3533     1.4158     3.1408 
   H  18    2.1114     1.5200     6.4446     2.9083     4.7390     3.8121 
   H  19    2.2901     2.2901     6.8428     3.2380     5.1927     4.0131 
   H  20    1.5200     2.1114     6.1022     2.5121     4.5067     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    2.0000     3.4641     3.0000     0.0000 
   C  11    2.6457     1.7321     1.7320     4.5826     0.0000 
   C  12    3.0000     4.3589     4.0000     1.0000     5.5678     0.0000 
   H  13    2.2901     1.4158     2.6200     2.8292     3.1408     3.5192 
   H  14    0.6200     2.6200     1.4158     1.7732     3.1407     2.7431 
   H  15    2.6200     0.6200     2.2901     4.0130     1.8397     4.8708 
   H  16    1.4158     2.2901     0.6200     3.3533     1.8396     4.3433 
   H  17    2.8292     2.2901     1.8397     4.8212     0.6200     5.8193 
   H  18    3.0634     4.6403     4.0478     1.1766     5.6972     0.6200 
   H  19    3.6200     4.9340     4.6200     1.6200     6.1810     0.6200 
   H  20    3.0634     4.1517     4.0478     1.1766     5.5055     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    1.6200     3.2400     0.0000 
   H  16    3.2400     1.6200     2.8059     0.0000 
   H  17    3.6739     3.2380     2.4522     1.7320     0.0000 
   H  18    3.9475     2.6913     5.1887     4.3108     5.8870     0.0000 
   H  19    4.0130     3.3533     5.4271     4.9591     6.4384     0.8768 
   H  20    3.1552     2.9282     4.6147     4.4626     5.8173     1.2400 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4260242436
   O   2   -0.2507343157
   O   3   -0.2956999519
   C   4    0.1316547624
   C   5    0.0144040934
   C   6   -0.0185746833
   C   7   -0.0185746833
   C   8   -0.0480658092
   C   9   -0.0480658092
   C  10    0.3091961069
   C  11    0.1502013657
   C  12    0.0336430633
   H  13    0.0654398916
   H  14    0.0654398916
   H  15    0.0625539221
   H  16    0.0625539221
   H  17    0.1081379012
   H  18    0.0341715253
   H  19    0.0341715253
   H  20    0.0341715253


BOND ANGLES
   4    1   10  Car   O3   C2    120.001
   1    4    6   O3  Car  Car    119.998
   1    4    7   O3  Car  Car    120.001
   6    4    7  Car  Car  Car    120.001
   8    5    9  Car  Car  Car    120.001
   8    5   11  Car  Car   C2    119.998
   9    5   11  Car  Car   C2    120.001
   4    6    8  Car  Car  Car    119.998
   4    6   13  Car  Car   HC    120.000
   8    6   13  Car  Car   HC    120.002
   4    7    9  Car  Car  Car    120.001
   4    7   14  Car  Car   HC    119.998
   9    7   14  Car  Car   HC    120.002
   5    8    6  Car  Car  Car    119.998
   5    8   15  Car  Car   HC    120.000
   6    8   15  Car  Car   HC    120.002
   5    9    7  Car  Car  Car    120.001
   5    9   16  Car  Car   HC    119.998
   7    9   16  Car  Car   HC    120.002
   1   10    2   O3   C2   O2    119.999
   1   10   12   O3   C2   C3    120.001
   2   10   12   O2   C2   C3    120.001
   3   11    5   O2   C2  Car    119.998
   3   11   17   O2   C2   HC    120.000
   5   11   17  Car   C2   HC    120.002
  10   12   18   C2   C3   HC     90.000
  10   12   19   C2   C3   HC    179.974
  10   12   20   C2   C3   HC     90.000
  18   12   19   HC   C3   HC     90.000
  18   12   20   HC   C3   HC    179.974
  19   12   20   HC   C3   HC     90.000


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