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3-Bromo-5-Trifluoromethyl benzaldehyde
3-Bromo-5-Trifluoromethyl benzaldehyde ID: CHB18513
CAS:477535-41-4
Supplier:ChemiK Co.,Ltd.

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SMILES:C(=O)c1cc(cc(c1)C(F)(F)F)Br	
FORMULA: C8H4BrF3O
MASS: 253.0160
EXACT MASS: 251.9397614
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8324     0.0000 
   C   3    1.4419     0.8325     0.0000 
   C   4    2.2026     1.4420     0.8325     0.0000 
   C   5    2.4975     1.6651     1.4419     0.8325     0.0000 
   C   6    2.2026     1.4420     1.6650     1.4420     0.8326     0.0000 
   C   7    1.4419     0.8325     1.4419     1.6651     1.4420     0.8326 
   O   8    0.8325     1.4419     1.6650     2.4975     3.0016     2.8838 
   C   9    2.8838     2.2026     2.4975     2.2026     1.4420     0.8325 
   F  10    2.5708     2.0843     2.6326     2.5971     1.9932     1.1773 
   F  11    3.3779     2.5971     2.6326     2.0843     1.2538     1.1773 
   F  12    3.6288     3.0017     3.3300     3.0017     2.2026     1.6650 
  Br  13    2.8838     2.2026     1.4419     0.8324     1.4419     2.2026 

              C   7      O   8      C   9      F  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.2025     0.0000 
   C   9    1.4420     3.6288     0.0000 
   F  10    1.2538     3.3853     0.8325     0.0000 
   F  11    1.9932     4.0326     0.8325     1.6650     0.0000 
   F  12    2.2026     4.4052     0.8325     1.1773     1.1773     0.0000 
  Br  13    2.4975     3.0016     2.8838     3.3779     2.5708     3.6288 

             Br  13
              -----------
  Br  13    0.0000 



ATOMIC CHARGES
   C   1    0.2341604112
   C   2    0.0426509733
   C   3    0.0099686153
   C   4    0.0346177552
   C   5    0.0105492376
   C   6    0.0720112326
   C   7    0.0071688278
   O   8   -0.2831445993
   C   9    0.4185945275
   F  10   -0.1658575464
   F  11   -0.1658575464
   F  12   -0.1658575464
  Br  13   -0.0490043419


BOND ANGLES
   2    1    8  Car   C2   O2    119.999
   1    2    3   C2  Car  Car    120.005
   1    2    7   C2  Car  Car    119.999
   3    2    7  Car  Car  Car    119.996
   2    3    4  Car  Car  Car    120.008
   3    4    5  Car  Car  Car    119.996
   3    4   13  Car  Car   Br    120.005
   5    4   13  Car  Car   Br    119.999
   4    5    6  Car  Car  Car    120.002
   5    6    7  Car  Car  Car    119.996
   5    6    9  Car  Car   C3    120.002
   7    6    9  Car  Car   C3    120.002
   2    7    6  Car  Car  Car    120.002
  10    9   11    F   C3    F    179.974
  10    9   12    F   C3    F     90.000
   6    9   10  Car   C3    F     90.000
  11    9   12    F   C3    F     90.000
   6    9   11  Car   C3    F     90.000
   6    9   12  Car   C3    F    179.974


TORSION ANGLES
   8    1    2    3      0.026
   8    1    2    7    179.974
   1    2    3    4    179.974
   7    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4   13    179.974
   3    4    5    6      0.026
  13    4    5    6    179.974
   4    5    6    7      0.026
   4    5    6    9    179.974
   5    6    7    2      0.026
   9    6    7    2    179.974
   1    2    7    6    179.974
   3    2    7    6      0.026
   5    6    9   10    179.974
   5    6    9   11      0.026
   5    6    9   12    180.000
   7    6    9   10      0.026
   7    6    9   11    179.974
   7    6    9   12    180.000