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1-chloropropan-2-one
1-chloropropan-2-one ID: AN-23970
CAS:78-95-5
Supplier:AN PharmaTech Co Ltd

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SMILES:ClCC(=O)C	6571
FORMULA: C3H5ClO
MASS: 92.5242
EXACT MASS: 92.0028925
INTERATOMIC DISTANCES

             Cl   1      O   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    2.0000     0.0000 
   C   3    1.7321     1.0000     0.0000 
   C   4    1.0001     1.7320     1.0000     0.0000 
   C   5    2.6458     1.7320     1.0000     1.7320     0.0000 
   H   6    1.0813     2.3452     1.5968     0.6201     2.1829     0.0000 
   H   7    1.5968     2.0296     1.0813     0.6200     1.4156     0.7971 
   H   8    2.5121     2.1114     1.1766     1.5200     0.6200     1.8217 
   H   9    3.2380     2.2900     1.6199     2.2900     0.6200     2.6726 
   H  10    2.9083     1.5200     1.1766     2.1114     0.6200     2.6421 

              H   7      H   8      H   9      H  10
              --------------------------------------------
   H   7    0.0000 
   H   8    1.0254     0.0000 
   H   9    1.8777     0.8768     0.0000 
   H  10    1.9300     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1173801503
   O   2   -0.2964533189
   C   3    0.1447610267
   C   4    0.0805865754
   C   5   -0.0048730457
   H   6    0.0507545695
   H   7    0.0507545695
   H   8    0.0306165913
   H   9    0.0306165913
   H  10    0.0306165913


BOND ANGLES
   2    3    4   O2   C2   C3    120.001
   2    3    5   O2   C2   C3    120.001
   4    3    5   C3   C2   C3    119.999
   1    4    3   Cl   C3   C2    120.001
   1    4    6   Cl   C3   HC     79.996
   1    4    7   Cl   C3   HC    159.993
   3    4    6   C2   C3   HC    160.003
   3    4    7   C2   C3   HC     80.006
   6    4    7   HC   C3   HC     79.997
   3    5    8   C2   C3   HC     89.999
   3    5    9   C2   C3   HC    179.974
   3    5   10   C2   C3   HC     90.001
   8    5    9   HC   C3   HC     90.000
   8    5   10   HC   C3   HC    179.974
   9    5   10   HC   C3   HC     90.000


TORSION ANGLES
   2    3    4    1      0.026
   2    3    4    6    179.974
   2    3    4    7    179.974
   5    3    4    1    179.974
   5    3    4    6      0.026
   5    3    4    7      0.026
   2    3    5    8    179.974
   2    3    5    9    179.974
   2    3    5   10      0.026
   4    3    5    8      0.026
   4    3    5    9      0.026
   4    3    5   10    179.974