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4,5-Dichloro-2-(trifluoromethyl)benzaldehyde
4,5-Dichloro-2-(trifluoromethyl)benzaldehyde ID: CHB18520
CAS:134099-43-7
Supplier:ChemiK Co.,Ltd.

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SMILES:C(=O)c1c(cc(c(c1)Cl)Cl)C(F)(F)F	
FORMULA: C8H3Cl2F3O
MASS: 243.0100
EXACT MASS: 241.9513047
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    2.1650     1.2500     0.0000 
   C   4    3.3072     2.1651     1.2501     0.0000 
   C   5    3.7500     2.5000     2.1651     1.2500     0.0000 
   C   6    3.3071     2.1650     2.5000     2.1651     1.2501     0.0000 
   C   7    2.1650     1.2500     2.1650     2.5000     2.1651     1.2500 
   O   8    1.2501     2.1651     3.3072     4.3302     4.5070     3.7500 
   C   9    2.4999     2.1650     1.2500     2.1651     3.3072     3.7500 
   F  10    3.3071     3.3072     2.5000     3.3072     4.5070     5.0000 
   F  11    3.6366     2.9927     1.7678     1.8825     3.1295     3.9528 
   F  12    1.5491     1.8825     1.7678     2.9928     3.8996     3.9528 
  Cl  13    4.3301     3.3072     3.7500     3.3072     2.1651     1.2500 
  Cl  14    5.0000     3.7500     3.3072     2.1650     1.2500     2.1651 

              C   7      O   8      C   9      F  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.5000     0.0000 
   C   9    3.3072     3.7500     0.0000 
   F  10    4.5069     4.5069     1.2500     0.0000 
   F  11    3.8995     4.8728     1.2500     1.7678     0.0000 
   F  12    3.1295     2.7397     1.2500     1.7678     2.5000     0.0000 
  Cl  13    2.1650     4.5069     5.0000     6.2500     5.1539     5.1539 
  Cl  14    3.3072     5.7283     4.3301     5.4486     3.8600     5.0720 

             Cl  13     Cl  14
              ----------------------
  Cl  13    0.0000 
  Cl  14    2.5000     0.0000 



ATOMIC CHARGES
   C   1    0.2341296994
   C   2    0.0469985336
   C   3    0.0754979182
   C   4    0.0162023138
   C   5    0.0681505261
   C   6    0.0682867876
   C   7    0.0154830969
   O   8   -0.2831514583
   C   9    0.4187052859
   F  10   -0.1658558502
   F  11   -0.1658558502
   F  12   -0.1658558502
  Cl  13   -0.0813636414
  Cl  14   -0.0813715109


BOND ANGLES
   2    1    8  Car   C2   O2    120.001
   1    2    3   C2  Car  Car    119.999
   1    2    7   C2  Car  Car    120.001
   3    2    7  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.001
   2    3    9  Car  Car   C3    120.001
   4    3    9  Car  Car   C3    119.998
   3    4    5  Car  Car  Car    119.998
   4    5    6  Car  Car  Car    119.998
   4    5   14  Car  Car   Cl    120.001
   6    5   14  Car  Car   Cl    120.001
   5    6    7  Car  Car  Car    120.001
   5    6   13  Car  Car   Cl    119.998
   7    6   13  Car  Car   Cl    120.001
   2    7    6  Car  Car  Car    120.001
  10    9   11    F   C3    F     90.000
  10    9   12    F   C3    F     90.000
   3    9   10  Car   C3    F    179.974
  11    9   12    F   C3    F    179.974
   3    9   11  Car   C3    F     90.000
   3    9   12  Car   C3    F     90.000


TORSION ANGLES
   8    1    2    3    179.974
   8    1    2    7      0.026
   1    2    3    4    179.974
   1    2    3    9      0.026
   7    2    3    4      0.026
   7    2    3    9    179.974
   2    3    4    5      0.026
   9    3    4    5    179.974
   3    4    5    6      0.026
   3    4    5   14    179.974
   4    5    6    7      0.026
   4    5    6   13    179.974
  14    5    6    7    179.974
  14    5    6   13      0.026
   5    6    7    2      0.026
  13    6    7    2    179.974
   1    2    7    6    179.974
   3    2    7    6      0.026
   2    3    9   10    180.000
   2    3    9   11    179.974
   2    3    9   12      0.026
   4    3    9   10    180.000
   4    3    9   11      0.026
   4    3    9   12    179.974