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ethyl 2,2-dibromo-2-fluoro-acetate
ethyl 2,2-dibromo-2-fluoro-acetate ID: AN-45961
CAS:565-53-7
Supplier:AN PharmaTech Co Ltd

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SMILES:BrC(Br)(F)C(=O)OCC	2737168
FORMULA: C4H5Br2FO2
MASS: 263.8877
EXACT MASS: 261.8640316
INTERATOMIC DISTANCES

             Br   1     Br   2      F   3      O   4      O   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Br   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    2.6458     2.3942     1.5060     0.0000 
   O   5    2.6457     1.5060     2.3941     1.7321     0.0000 
   C   6    3.6055     3.1196     2.5036     1.0000     2.0000     0.0000 
   C   7    4.3589     4.0576     3.0880     1.7320     3.0000     1.0000 
   C   8    2.0000     1.4142     1.4142     1.0001     1.0000     1.7321 
   C   9    1.0000     1.0000     1.0000     1.7321     1.7320     2.6458 
   H  10    4.1346     3.4983     3.1020     1.5967     2.1943     0.6200 
   H  11    3.4020     2.7018     2.5056     1.0813     1.4332     0.6200 
   H  12    4.0203     3.9142     2.6744     1.5200     3.0634     1.1766 
   H  13    4.8708     4.6522     3.5450     2.2901     3.6201     1.6200 
   H  14    4.7545     4.2868     3.5620     2.1114     3.0634     1.1766 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    3.4641     1.0000     0.0000 
   H  10    1.0813     2.1829     3.1512     0.0000 
   H  11    1.5967     1.4157     2.4060     0.7970     0.0000 
   H  12    0.6200     2.5121     3.1995     1.5201     1.7880     0.0000 
   H  13    0.6201     3.2380     4.0131     1.6310     2.2128     0.8769 
   H  14    0.6200     2.9083     3.8121     0.8924     1.6343     1.2399 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0231095678
  Br   2   -0.0231095678
   F   3   -0.2049000599
   O   4   -0.4614709182
   O   5   -0.2452034703
   C   6    0.0898086835
   C   7   -0.0305862828
   C   8    0.3670016484
   C   9    0.3139933866
   H  10    0.0694476223
   H  11    0.0694476223
   H  12    0.0262269679
   H  13    0.0262269679
   H  14    0.0262269679


BOND ANGLES
   6    4    8   C3   O3   C2    120.001
   4    6    7   O3   C3   C3    119.999
   4    6   10   O3   C3   HC    159.996
   4    6   11   O3   C3   HC     80.006
   7    6   10   C3   C3   HC     80.006
   7    6   11   C3   C3   HC    159.996
  10    6   11   HC   C3   HC     79.990
   6    7   12   C3   C3   HC     89.999
   6    7   13   C3   C3   HC    179.974
   6    7   14   C3   C3   HC     90.001
  12    7   13   HC   C3   HC     90.005
  12    7   14   HC   C3   HC    179.974
  13    7   14   HC   C3   HC     89.995
   4    8    5   O3   C2   O2    119.998
   4    8    9   O3   C2   C3    120.001
   5    8    9   O2   C2   C3    120.001
   1    9    2   Br   C3   Br     90.000
   1    9    3   Br   C3    F     90.000
   1    9    8   Br   C3   C2    179.974
   2    9    3   Br   C3    F    179.974
   2    9    8   Br   C3   C2     90.000
   3    9    8    F   C3   C2     90.000


TORSION ANGLES
   8    4    6    7    179.974
   8    4    6   10      0.026
   8    4    6   11      0.026
   6    4    8    5      0.026
   6    4    8    9    179.974
   4    6    7   12      0.026
   4    6    7   13    179.974
   4    6    7   14    179.974
  10    6    7   12    179.974
  10    6    7   13      0.026
  10    6    7   14      0.026
  11    6    7   12    179.974
  11    6    7   13      0.026
  11    6    7   14      0.026
   4    8    9    1    179.974
   4    8    9    2    179.974
   4    8    9    3      0.026
   5    8    9    1      0.026
   5    8    9    2      0.026
   5    8    9    3    179.974