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3-chlorobut-1-ene
3-chlorobut-1-ene ID: AN-45946
CAS:563-52-0
Supplier:AN PharmaTech Co Ltd

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SMILES:ClC(C)C=C	11242
FORMULA: C4H7Cl
MASS: 90.5514
EXACT MASS: 90.0236279
INTERATOMIC DISTANCES

             Cl   1      C   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    1.7320     1.0000     1.7320     0.0000 
   C   5    2.6458     1.7321     2.0000     1.0001     0.0000 
   H   6    0.8743     0.6200     1.6200     0.8743     1.8397     0.0000 
   H   7    1.5200     1.1766     0.6200     2.1114     2.5559     1.7346 
   H   8    2.2901     1.6200     0.6200     2.2901     2.3716     2.2400 
   H   9    2.1114     1.1766     0.6200     1.5200     1.4956     1.7346 
   H  10    1.8396     1.4158     2.2901     0.6200     1.4158     1.0000 
   H  11    2.8292     1.8397     1.7733     1.4158     0.6200     2.1302 
   H  12    3.1408     2.2901     2.6200     1.4158     0.6200     2.2901 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.8768     0.0000 
   H   9    1.2400     0.8768     0.0000 
   H  10    2.5889     2.8736     2.1342     0.0000 
   H  11    2.3826     2.0000     1.1752     1.9436     0.0000 
   H  12    3.1721     2.9788     2.1060     1.6200     1.0739     0.0000 




ATOMIC CHARGES
  Cl   1   -0.1176340599
   C   2    0.0489807658
   C   3   -0.0452965387
   C   4   -0.0738750386
   C   5   -0.1012717545
   H   6    0.0505827241
   H   7    0.0246731648
   H   8    0.0246731648
   H   9    0.0246731648
   H  10    0.0580593622
   H  11    0.0532175225
   H  12    0.0532175225


BOND ANGLES
   1    2    3   Cl   C3   C3    120.001
   1    2    4   Cl   C3   C2    119.999
   1    2    6   Cl   C3   HC     59.999
   3    2    4   C3   C3   C2    120.001
   3    2    6   C3   C3   HC    179.974
   4    2    6   C2   C3   HC     59.999
   2    3    7   C3   C3   HC     90.000
   2    3    8   C3   C3   HC    179.974
   2    3    9   C3   C3   HC     90.000
   7    3    8   HC   C3   HC     90.000
   7    3    9   HC   C3   HC    179.974
   8    3    9   HC   C3   HC     90.000
   2    4    5   C3   C2   C2    120.001
   2    4   10   C3   C2   HC    120.001
   5    4   10   C2   C2   HC    119.998
   4    5   11   C2   C2   HC    119.998
   4    5   12   C2   C2   HC    120.000
  11    5   12   HC   C2   HC    120.002


TORSION ANGLES
   1    2    3    7      0.026
   1    2    3    8    180.000
   1    2    3    9    179.974
   4    2    3    7    179.974
   4    2    3    8    180.000
   4    2    3    9      0.026
   6    2    3    7    180.000
   6    2    3    8    180.000
   6    2    3    9    180.000
   1    2    4    5    179.974
   1    2    4   10      0.026
   3    2    4    5      0.026
   3    2    4   10    179.974
   6    2    4    5    179.974
   6    2    4   10      0.026
   2    4    5   11      0.026
   2    4    5   12    179.974
  10    4    5   11    179.974
  10    4    5   12      0.026


CHIRAL ATOMS
  10    4    5   12      0.026