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4-Acetoxybenzoic acid
4-Acetoxybenzoic acid ID: API-45560
CAS:2345-34-8
Supplier:APIchem

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SMILES:O(c1ccc(cc1)C(=O)O)C(=O)C	ChemMol.com
FORMULA: C9H8O4
MASS: 180.1574
EXACT MASS: 180.0422587
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    4.5826     1.7321     0.0000 
   O   4    1.7320     5.1962     4.5826     0.0000 
   C   5    1.0000     3.6056     3.6055     2.0000     0.0000 
   C   6    3.0000     1.7321     1.7320     3.4641     2.0000     0.0000 
   C   7    1.7320     3.4641     3.0000     1.7320     1.0000     1.7320 
   C   8    1.7321     3.0000     3.4641     3.0000     1.0001     1.7321 
   C   9    2.6457     2.6458     2.0000     2.6457     1.7320     1.0000 
   C  10    2.6458     2.0000     2.6458     3.6056     1.7321     1.0001 
   C  11    4.0000     1.0001     1.0000     4.3589     3.0000     1.0000 
   C  12    1.0000     5.2915     5.0000     1.0000     1.7320     3.6055 
   C  13    1.7320     6.2450     6.0000     1.7320     2.6457     4.5826 
   H  14    1.8396     4.0130     3.3533     1.2347     1.4157     2.2900 
   H  15    1.8397     3.3533     4.0130     3.3533     1.4158     2.2901 
   H  16    3.1407     2.8292     1.7732     2.8292     2.2900     1.4157 
   H  17    3.1408     1.7732     2.8292     4.2100     2.2901     1.4158 
   H  18    2.1114     6.4446     6.0319     1.5200     2.9083     4.7390 
   H  19    2.2901     6.8428     6.6200     2.2901     3.2380     5.1927 
   H  20    1.5200     6.1022     6.0319     2.1114     2.5121     4.5067 
   H  21    5.1927     0.6200     1.8397     5.7415     4.2101     2.2901 

              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     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    2.6457     2.6458     1.7320     1.7321     0.0000 
   C  12    2.0000     2.6458     3.0000     3.4641     4.5826     0.0000 
   C  13    3.0000     3.4641     4.0000     4.3589     5.5678     1.0000 
   H  14    0.6200     2.2901     1.4158     2.6200     3.1407     1.7732 
   H  15    2.2901     0.6200     2.6200     1.4158     3.1408     2.8292 
   H  16    1.4158     2.6200     0.6200     2.2901     1.8396     3.3533 
   H  17    2.6200     1.4158     2.2901     0.6200     1.8397     4.0130 
   H  18    3.0634     3.8121     4.0478     4.6403     5.6972     1.1766 
   H  19    3.6200     4.0131     4.6200     4.9340     6.1810     1.6200 
   H  20    3.0634     3.1995     4.0478     4.1517     5.5055     1.1766 
   H  21    4.0131     3.6200     3.1408     2.6200     1.4158     5.8809 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.7431     0.0000 
   H  15    3.5192     2.8059     0.0000 
   H  16    4.3433     1.6200     3.2400     0.0000 
   H  17    4.8708     3.2400     1.6200     2.8059     0.0000 
   H  18    0.6200     2.6913     3.9475     4.3108     5.1887     0.0000 
   H  19    0.6200     3.3533     4.0130     4.9591     5.4271     0.8768 
   H  20    0.6200     2.9282     3.1552     4.4626     4.6147     1.2400 
   H  21    6.8428     4.5380     3.9665     3.2380     2.3716     7.0254 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    7.4443     6.7128     0.0000 



ATOMIC CHARGES
   O   1   -0.4260242305
   O   2   -0.4771244589
   O   3   -0.2451308134
   O   4   -0.2507343157
   C   5    0.1316578692
   C   6    0.0590574777
   C   7   -0.0184525851
   C   8   -0.0184525851
   C   9   -0.0443000268
   C  10   -0.0443000268
   C  11    0.3368046549
   C  12    0.3091961069
   C  13    0.0336430633
   H  14    0.0654414292
   H  15    0.0654414292
   H  16    0.0626771423
   H  17    0.0626771423
   H  18    0.0341715253
   H  19    0.0341715253
   H  20    0.0341715253
   H  21    0.2954081512


BOND ANGLES
   5    1   12  Car   O3   C2    120.001
  11    2   21   C2   O3   HO    119.998
   1    5    7   O3  Car  Car    120.001
   1    5    8   O3  Car  Car    119.998
   7    5    8  Car  Car  Car    120.001
   9    6   10  Car  Car  Car    120.001
   9    6   11  Car  Car   C2    120.001
  10    6   11  Car  Car   C2    119.998
   5    7    9  Car  Car  Car    120.001
   5    7   14  Car  Car   HC    119.998
   9    7   14  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    119.998
   5    8   15  Car  Car   HC    120.000
  10    8   15  Car  Car   HC    120.002
   6    9    7  Car  Car  Car    120.001
   6    9   16  Car  Car   HC    119.998
   7    9   16  Car  Car   HC    120.002
   6   10    8  Car  Car  Car    119.998
   6   10   17  Car  Car   HC    120.000
   8   10   17  Car  Car   HC    120.002
   2   11    3   O3   C2   O2    120.001
   2   11    6   O3   C2  Car    119.998
   3   11    6   O2   C2  Car    120.001
   1   12    4   O3   C2   O2    119.999
   1   12   13   O3   C2   C3    120.001
   4   12   13   O2   C2   C3    120.001
  12   13   18   C2   C3   HC     90.000
  12   13   19   C2   C3   HC    179.974
  12   13   20   C2   C3   HC     90.000
  18   13   19   HC   C3   HC     90.000
  18   13   20   HC   C3   HC    179.974
  19   13   20   HC   C3   HC     90.000


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