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2,4'-Dichloroacetophenone
2,4'-Dichloroacetophenone ID: API-42927
CAS:937-20-2
Supplier:APIchem

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SMILES:Clc1ccc(cc1)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    5.5678     0.0000 
   O   3    4.5826     2.0000     0.0000 
   C   4    3.0000     2.6457     1.7320     0.0000 
   C   5    2.6457     3.4641     2.0000     1.0000     0.0000 
   C   6    2.6457     3.0000     2.6457     1.0000     1.7320     0.0000 
   C   7    4.0000     1.7320     1.0000     1.0000     1.7320     1.7320 
   C   8    1.7320     4.3589     3.0000     1.7320     1.0000     2.0000 
   C   9    1.7320     4.0000     3.4641     1.7320     2.0000     1.0000 
   C  10    1.0000     4.5826     3.6055     2.0000     1.7320     1.7320 
   C  11    4.5826     1.0000     1.7320     1.7320     2.6457     2.0000 
   H  12    3.1407     3.5191     1.7732     1.4157     0.6200     2.2900 
   H  13    3.1408     2.7431     2.8292     1.4158     2.2901     0.6201 
   H  14    1.8396     4.8707     3.3533     2.2900     1.4158     2.6199 
   H  15    1.8397     4.3433     4.0130     2.2901     2.6200     1.4158 
   H  16    4.0630     1.5967     2.0295     1.4156     2.4059     1.4332 
   H  17    4.8385     1.0812     2.3451     2.1829     3.1512     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    2.6457     1.7320     0.0000 
   C  10    3.0000     1.0000     1.0000     0.0000 
   C  11    1.0000     3.4641     3.0000     3.6055     0.0000 
   H  12    1.8396     1.4158     2.6199     2.2900     2.8291     0.0000 
   H  13    1.8397     2.6200     1.4158     2.2901     1.7733     2.8059 
   H  14    3.1407     0.6200     2.2900     1.4157     4.0130     1.6200 
   H  15    3.1408     2.2901     0.6201     1.4158     3.3533     3.2400 
   H  16    1.0813     3.1022     2.4267     3.1102     0.6200     2.7169 
   H  17    1.5968     3.8917     3.1671     3.8982     0.6200     3.3946 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    1.6200     2.8059     0.0000 
   H  16    1.1541     3.6870     2.7467     0.0000 
   H  17    1.7992     4.4690     3.4185     0.7971     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835410198
  Cl   2   -0.1169905642
   O   3   -0.2907976410
   C   4    0.0186794077
   C   5   -0.0498496965
   C   6   -0.0498496965
   C   7    0.1776167463
   C   8   -0.0427262508
   C   9   -0.0427262508
   C  10    0.0410142179
   C  11    0.0854732821
   H  12    0.0624935130
   H  13    0.0624935130
   H  14    0.0632257469
   H  15    0.0632257469
   H  16    0.0511294730
   H  17    0.0511294730


BOND ANGLES
   5    4    6  Car  Car  Car    119.999
   5    4    7  Car  Car   C2    120.001
   6    4    7  Car  Car   C2    120.001
   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    120.001
   4    6   13  Car  Car   HC    120.002
   9    6   13  Car  Car   HC    119.997
   3    7    4   O2   C2  Car    120.001
   3    7   11   O2   C2   C3    119.999
   4    7   11  Car   C2   C3    120.001
   5    8   10  Car  Car  Car    120.001
   5    8   14  Car  Car   HC    120.002
  10    8   14  Car  Car   HC    119.998
   6    9   10  Car  Car  Car    120.001
   6    9   15  Car  Car   HC    119.997
  10    9   15  Car  Car   HC    120.002
   1   10    8   Cl  Car  Car    120.001
   1   10    9   Cl  Car  Car    120.001
   8   10    9  Car  Car  Car    119.999
   2   11    7   Cl   C3   C2    120.001
   2   11   16   Cl   C3   HC    159.996
   2   11   17   Cl   C3   HC     79.997
   7   11   16   C2   C3   HC     80.004
   7   11   17   C2   C3   HC    160.002
  16   11   17   HC   C3   HC     79.999


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   10      0.026
   4    5    8   14    179.974
  12    5    8   10    179.974
  12    5    8   14      0.026
   4    6    9   10      0.026
   4    6    9   15    179.974
  13    6    9   10    179.974
  13    6    9   15      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
   5    8   10    1    179.974
   5    8   10    9      0.026
  14    8   10    1      0.026
  14    8   10    9    179.974
   6    9   10    1    179.974
   6    9   10    8      0.026
  15    9   10    1      0.026
  15    9   10    8    179.974