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2,3'-Dichloroacetophenone
2,3'-Dichloroacetophenone ID: API-9334
CAS:21886-56-6
Supplier:APIchem

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SMILES:Clc1cc(ccc1)C(=O)CCl	ChemMol.com
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    5.1962     0.0000 
   O   3    3.6055     2.0000     0.0000 
   C   4    2.6457     2.6458     1.7320     0.0000 
   C   5    1.7320     3.4641     2.0000     1.0000     0.0000 
   C   6    3.0000     3.0000     2.6458     1.0001     1.7321     0.0000 
   C   7    3.4641     1.7321     1.0000     1.0000     1.7320     1.7321 
   C   8    1.0000     4.3589     3.0000     1.7320     1.0000     2.0000 
   C   9    2.6458     4.0000     3.4641     1.7321     2.0000     1.0000 
   C  10    1.7320     4.5826     3.6055     2.0000     1.7320     1.7321 
   C  11    4.3589     1.0000     1.7321     1.7321     2.6458     2.0000 
   H  12    1.8397     3.5192     1.7732     1.4157     0.6200     2.2901 
   H  13    3.6200     2.7431     2.8292     1.4158     2.2901     0.6200 
   H  14    3.1408     4.3433     4.0130     2.2901     2.6200     1.4158 
   H  15    1.8396     5.1927     4.2100     2.6200     2.2901     2.2901 
   H  16    4.0507     1.5967     2.0295     1.4156     2.4059     1.4332 
   H  17    4.8282     1.0812     2.3452     2.1830     3.1513     2.1944 

              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    1.8396     1.4158     2.6200     2.2900     2.8292     0.0000 
   H  13    1.8397     2.6200     1.4158     2.2901     1.7732     2.8059 
   H  14    3.1408     2.2901     0.6200     1.4158     3.3533     3.2400 
   H  15    3.6200     1.4158     1.4158     0.6200     4.2101     2.8059 
   H  16    1.0813     3.1022     2.4267     3.1102     0.6200     2.7169 
   H  17    1.5969     3.8918     3.1671     3.8982     0.6200     3.3947 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    2.8059     1.6200     0.0000 
   H  16    1.1541     2.7467     3.6980     0.0000 
   H  17    1.7992     3.4185     4.4782     0.7971     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835214787
  Cl   2   -0.1169905617
   O   3   -0.2907970568
   C   4    0.0199699547
   C   5   -0.0328641237
   C   6   -0.0511399171
   C   7    0.1776594649
   C   8    0.0416389359
   C   9   -0.0597190799
   C  10   -0.0433494665
   C  11    0.0854738777
   H  12    0.0639017925
   H  13    0.0624512568
   H  14    0.0618203544
   H  15    0.0632070966
   H  16    0.0511294754
   H  17    0.0511294754


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
   4    5    8  Car  Car  Car    120.001
   4    5   12  Car  Car   HC    119.998
   8    5   12  Car  Car   HC    120.002
   4    6    9  Car  Car  Car    119.998
   4    6   13  Car  Car   HC    120.000
   9    6   13  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
   1    8    5   Cl  Car  Car    120.001
   1    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   14  Car  Car   HC    120.002
  10    9   14  Car  Car   HC    120.000
   8   10    9  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    120.001
   9   10   15  Car  Car   HC    119.998
   2   11    7   Cl   C3   C2    119.998
   2   11   16   Cl   C3   HC    160.004
   2   11   17   Cl   C3   HC     79.997
   7   11   16   C2   C3   HC     79.998
   7   11   17   C2   C3   HC    160.005
  16   11   17   HC   C3   HC     80.007


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