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Products Information


ID: 1701407853
Supplier:Focus Synthesis LLC.

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SMILES:C1(C2C1CC=CC2)(Br)Br	
FORMULA: C7H8Br2
MASS: 251.9464
EXACT MASS: 249.8992743
INTERATOMIC DISTANCES

              C   1      C   2      C   3     Br   4     Br   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    0.8187     0.8204     0.0000 
  Br   4    0.8364     1.3152     1.6400     0.0000 
  Br   5    0.8363     1.6477     1.3169     1.1827     0.0000 
   C   6    2.1806     1.4284     1.6472     2.7375     2.9119     0.0000 
   C   7    2.1783     1.6472     1.4284     2.9076     2.7383     0.8204 
   C   8    1.6514     1.4365     0.8328     2.4691     2.0337     1.4344 
   C   9    1.6514     0.8265     1.4257     2.0337     2.4691     0.8228 

              C   7      C   8      C   9
              ---------------------------------
   C   7    0.0000 
   C   8    0.8292     0.0000 
   C   9    1.4236     1.6575     0.0000 



ATOMIC CHARGES
   C   1    0.0962820998
   C   2    0.0259301811
   C   3    0.0259301811
  Br   4   -0.0708315272
  Br   5   -0.0708315272
   C   6   -0.0306501804
   C   7   -0.0306501804
   C   8    0.0274104766
   C   9    0.0274104766


BOND ANGLES
   2    1    3   C3   C3   C3     59.885
   2    1    4   C3   C3   Br    104.677
   2    1    5   C3   C3   Br    165.328
   3    1    4   C3   C3   Br    164.562
   3    1    5   C3   C3   Br    105.443
   4    1    5   Br   C3   Br     89.995
   1    2    9   C3   C3   C3    179.602
   1    2    3   C3   C3   C3     59.677
   3    2    9   C3   C3   C3    119.925
   1    3    8   C3   C3   C3    178.892
   1    3    2   C3   C3   C3     60.438
   2    3    8   C3   C3   C3    120.670
   7    6    9   C2   C2   C3    120.070
   6    7    8   C2   C2   C3    120.818
   3    8    7   C3   C3   C2    118.512
   2    9    6   C3   C3   C2    120.005


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


CHIRAL ATOMS
   9    6    7    8      0.026
   9    6    7    8      0.026