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1-(2,3-dichlorophenyl)ethanone
1-(2,3-dichlorophenyl)ethanone ID: AN-40265
CAS:56041-57-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(cccc1Cl)C(=O)C	91986
FORMULA: C8H6Cl2O
MASS: 189.0386
EXACT MASS: 187.9795702
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    2.0000     0.0000 
   O   3    1.7320     3.6055     0.0000 
   C   4    1.7320     2.6457     1.7320     0.0000 
   C   5    1.0000     1.7320     2.0000     1.0000     0.0000 
   C   6    2.6458     3.0000     2.6458     1.0001     1.7321     0.0000 
   C   7    2.0000     3.4641     1.0000     1.0000     1.7320     1.7321 
   C   8    1.7320     1.0000     3.0000     1.7320     1.0000     2.0000 
   C   9    3.0000     2.6458     3.4641     1.7321     2.0000     1.0000 
   C  10    2.6457     1.7320     3.6055     2.0000     1.7320     1.7321 
   C  11    3.0000     4.3589     1.7321     1.7321     2.6458     2.0000 
   H  12    3.1408     3.6200     2.8292     1.4158     2.2901     0.6200 
   H  13    3.6200     3.1408     4.0130     2.2901     2.6200     1.4158 
   H  14    3.1407     1.8396     4.2100     2.6200     2.2901     2.2901 
   H  15    3.0634     4.1517     2.1115     1.5201     2.5121     1.4956 
   H  16    3.6200     4.9340     2.2901     2.2901     3.2380     2.3716 
   H  17    3.0634     4.6403     1.5201     2.1114     2.9083     2.5558 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    2.6458     1.7321     0.0000 
   C  10    3.0000     1.0000     1.0001     0.0000 
   C  11    1.0001     3.4641     3.0000     3.6056     0.0000 
   H  12    1.8397     2.6200     1.4158     2.2901     1.7732     0.0000 
   H  13    3.1408     2.2901     0.6200     1.4158     3.3533     1.6200 
   H  14    3.6200     1.4158     1.4158     0.6200     4.2101     2.8059 
   H  15    1.1767     3.1995     2.4825     3.1880     0.6200     1.1752 
   H  16    1.6200     4.0130     3.3533     4.0601     0.6200     2.0000 
   H  17    1.1766     3.8121     3.5505     4.0750     0.6200     2.3825 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    2.7824     3.7712     0.0000 
   H  16    3.6200     4.6469     0.8768     0.0000 
   H  17    3.9390     4.6900     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0813119420
  Cl   2   -0.0820144883
   O   3   -0.2923075365
   C   4    0.0368147087
   C   5    0.0696781193
   C   6   -0.0497803229
   C   7    0.1615532734
   C   8    0.0599263466
   C   9   -0.0596313125
   C  10   -0.0419297756
   C  11   -0.0013617091
   H  12    0.0624949354
   H  13    0.0618214323
   H  14    0.0632519283
   H  15    0.0309321143
   H  16    0.0309321143
   H  17    0.0309321143


BOND ANGLES
   5    4    6  Car  Car  Car    120.001
   5    4    7  Car  Car   C2    120.001
   6    4    7  Car  Car   C2    119.998
   1    5    4   Cl  Car  Car    119.999
   1    5    8   Cl  Car  Car    120.001
   4    5    8  Car  Car  Car    120.001
   4    6    9  Car  Car  Car    119.998
   4    6   12  Car  Car   HC    120.000
   9    6   12  Car  Car   HC    120.002
   3    7    4   O2   C2  Car    120.001
   3    7   11   O2   C2   C3    120.001
   4    7   11  Car   C2   C3    119.998
   2    8    5   Cl  Car  Car    120.001
   2    8   10   Cl  Car  Car    119.999
   5    8   10  Car  Car  Car    120.001
   6    9   10  Car  Car  Car    119.998
   6    9   13  Car  Car   HC    120.002
  10    9   13  Car  Car   HC    120.000
   8   10    9  Car  Car  Car    120.001
   8   10   14  Car  Car   HC    120.001
   9   10   14  Car  Car   HC    119.998
   7   11   15   C2   C3   HC     90.004
   7   11   16   C2   C3   HC    179.974
   7   11   17   C2   C3   HC     89.996
  15   11   16   HC   C3   HC     90.000
  15   11   17   HC   C3   HC    179.974
  16   11   17   HC   C3   HC     90.000


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