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Products Information


ID: 1701407876
Supplier:Focus Synthesis LLC.

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SMILES:C(=O)(C(CC(F)F)C)O	
FORMULA: C5H8F2O2
MASS: 138.1126
EXACT MASS: 138.0492359
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8302     0.0000 
   C   3    1.4218     0.8204     0.0000 
   O   4    0.8253     1.4408     1.6524     0.0000 
   C   5    2.1875     1.4309     0.8367     2.4891     0.0000 
   O   6    0.8181     1.4244     2.1688     1.4190     2.8552     0.0000 
   F   7    2.4865     1.6563     1.4436     2.9935     0.8286     2.9794 
   F   8    2.8454     2.1672     1.4236     2.9756     0.8063     3.5753 
   C   9    1.4651     0.8248     1.3988     2.2118     1.5990     1.7024 

              F   7      F   8      C   9
              ---------------------------------
   F   7    0.0000 
   F   8    1.4138     0.0000 
   C   9    1.3745     2.4052     0.0000 



ATOMIC CHARGES
   C   1    0.3644996855
   C   2    0.1090413108
   C   3    0.0835351007
   O   4   -0.2456661683
   C   5    0.3191151632
   O   6   -0.2456661683
   F   7   -0.1984244011
   F   8   -0.1984244011
   C   9    0.0119898785


BOND ANGLES
   2    1    4   C3  Cac O.co2    120.998
   2    1    6   C3  Cac O.co2    119.580
   4    1    6 O.co2  Cac O.co2    119.422
   1    2    3  Cac   C3   C3    118.951
   1    2    9  Cac   C3   C3    124.578
   3    2    9   C3   C3   C3    116.472
   2    3    5   C3   C3   C3    119.413
   3    5    7   C3   C3    F    120.193
   3    5    8   C3   C3    F    120.095
   7    5    8    F   C3    F    119.712


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


CHIRAL ATOMS
   8    5    3    2    179.974