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4-chloroacetonacetic acid nethyl ester
4-chloroacetonacetic acid nethyl ester ID: B184442
CAS:32807-28-6
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(C(=O)OC)C(=O)CCl	
FORMULA: C5H7ClO3
MASS: 150.5603
EXACT MASS: 150.0083718
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7396     0.0000 
   C   3    0.7504     1.2875     0.0000 
   O   4    1.2822     0.7375     1.4838     0.0000 
   O   5    1.2885     1.4838     0.7375     1.2875     0.0000 
   O   6    1.2875     0.7483     1.9727     1.2848     2.2321     0.0000 
  Cl   7    1.9719     2.5750     1.2875     2.6808     1.4879     3.2453 
   C   8    1.2875     1.9612     0.7396     2.2233     1.2822     2.5750 
   C   9    1.9612     1.2875     2.5750     1.4838     2.6785     0.7375 

             Cl   7      C   8      C   9
              ---------------------------------
  Cl   7    0.0000 
   C   8    0.7463     0.0000 
   C   9    3.8625     3.2343     0.0000 



ATOMIC CHARGES
   C   1    0.1750477660
   C   2    0.3247123007
   C   3    0.1782098108
   O   4   -0.2496152675
   O   5   -0.2941323923
   O   6   -0.4440881071
  Cl   7   -0.1052540021
   C   8    0.1595075023
   C   9    0.2556123892


BOND ANGLES
   2    1    3   C2   C3   C2    119.553
   1    2    4   C3   C2   O2    120.466
   1    2    6   C3   C2   O3    119.831
   4    2    6   O2   C2   O3    119.703
   1    3    5   C3   C2   O2    119.982
   1    3    8   C3   C2   C3    119.553
   5    3    8   O2   C2   C3    120.466
   2    6    9   C2   O3   C3    120.113
   3    8    7   C2   C3   Cl    120.105


TORSION ANGLES
   4    2    1    3      0.026
   6    2    1    3    179.974
   5    3    1    2      0.026
   8    3    1    2    179.974
   9    6    2    1    179.974
   9    6    2    4      0.026
   7    8    3    1    179.974
   7    8    3    5      0.026