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ethyl 4-(2,4-dichlorophenyl)-2,4-dioxobutanoate
ethyl 4-(2,4-dichlorophenyl)-2,4-dioxobutanoate
ID: BP-11685
Supplier:BroadPharm

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SMILES:c1c(cc(c(c1)C(=O)CC(=O)C(=O)OCC)Cl)Cl	
FORMULA: C12H10Cl2O4
MASS: 289.1114
EXACT MASS: 287.9956142
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0393     0.6001     0.0000 
   C   4    1.2001     1.0393     0.6000     0.0000 
   C   5    1.0393     1.2001     1.0392     0.6000     0.0000 
   C   6    0.6001     1.0393     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5875     1.8000     1.5874     1.0392     0.6000     1.0392 
   C   8    2.0785     2.1634     1.8000     1.2000     1.0392     1.5874 
   C   9    2.6154     2.7496     2.3999     1.8000     1.5874     2.0784 
   C  10    3.1177     3.1749     2.7495     2.1633     2.0784     2.6153 
   O  11    2.7496     3.0000     2.7495     2.1633     1.8000     2.1633 
   O  12    3.1749     3.1177     2.6153     2.0784     2.1633     2.7495 
   O  13    1.8000     2.1634     2.0784     1.5874     1.0392     1.2000 
  Cl  14    1.7863     1.5237     0.9519     0.5999     1.1086     1.6261 
  Cl  15    1.1086     0.5999     0.9520     1.5237     1.7863     1.6262 
   O  16    3.6497     3.7470     3.3406     2.7495     2.6153     3.1176 
   C  17    4.6826     4.7589     4.3232     3.7435     3.6461     4.1533 
   C  18    4.1552     4.1985     3.7455     3.1734     3.1159     3.6478 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.5874     1.0392     0.6000     0.0000 
   O  11    1.2000     1.0392     0.6000     1.0392     0.0000 
   O  12    1.8000     1.2000     1.0392     0.6000     1.5874     0.0000 
   O  13    0.6000     1.0392     1.2000     1.8000     1.0392     2.1633 
  Cl  14    1.3276     1.1947     1.7438     1.9456     2.2338     1.7077 
  Cl  15    2.3846     2.7042     3.2997     3.6870     3.5829     3.5672 
   O  16    2.0784     1.5874     1.0392     0.6000     1.2000     1.0392 
   C  17    3.1141     2.6118     2.0749     1.5840     2.1599     1.7969 
   C  18    2.6134     2.0767     1.5855     1.0375     1.7979     1.1991 

              O  13     Cl  14     Cl  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
  Cl  14    1.9266     0.0000 
  Cl  15    2.7632     1.8877     0.0000 
   O  16    2.1633     2.5454     4.2719     0.0000 
   C  17    3.1714     3.4719     5.2664     1.0357     0.0000 
   C  18    2.7475     2.8804     4.6928     0.5980     0.5979     0.0000 




ATOMIC CHARGES
   C   1    0.0115390178
   C   2    0.0585139845
   C   3    0.0228750994
   C   4    0.0612518219
   C   5    0.0457714126
   C   6    0.0045647657
   C   7    0.1818550040
   C   8    0.1450289093
   C   9    0.2556481530
   C  10    0.3769125221
   O  11   -0.2839658972
   O  12   -0.2416380428
   O  13   -0.2908349350
  Cl  14   -0.0821244130
  Cl  15   -0.0822170186
   O  16   -0.4434512239
   C  17    0.0512832842
   C  18    0.2089875561


BOND ANGLES
   2    1    6  Car  Car  Car    119.996
   1    2   15  Car  Car   Cl    135.000
   3    2   15  Car  Car   Cl    105.004
   1    2    3  Car  Car  Car    119.996
   2    3    4  Car  Car  Car    120.003
   3    4   14  Car  Car   Cl    104.999
   5    4   14  Car  Car   Cl    135.000
   3    4    5  Car  Car  Car    120.001
   6    5    7  Car  Car   C2    119.999
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C2    120.001
   1    6    5  Car  Car  Car    120.003
   5    7    8  Car   C2   C3    119.999
   5    7   13  Car   C2   O2    120.001
   8    7   13   C3   C2   O2    120.001
   7    8    9   C2   C3   C2    119.999
   8    9   10   C3   C2   C2    119.999
   8    9   11   C3   C2   O2    120.001
  10    9   11   C2   C2   O2    120.001
   9   10   16   C2   C2   O3    119.999
   9   10   12   C2   C2   O2    120.001
  12   10   16   O2   C2   O3    120.001
  10   16   18   C2   O3   C3    120.008
  16   18   17   O3   C3   C3    120.013


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