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3-CHLORO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE
3-CHLORO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE ID: CHB18532
CAS:83279-38-3
Supplier:ChemiK Co.,Ltd.

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SMILES:C(=O)c1cc(c(cc1)OC(F)(F)F)Cl	
FORMULA: C8H4ClF3O2
MASS: 224.5644
EXACT MASS: 223.9851917
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8400     0.0000 
   C   3    1.4549     0.8400     0.0000 
   C   4    2.2225     1.4549     0.8400     0.0000 
   C   5    2.5200     1.6800     1.4549     0.8399     0.0000 
   C   6    2.2224     1.4549     1.6800     1.4549     0.8400     0.0000 
   C   7    1.4550     0.8400     1.4549     1.6800     1.4549     0.8399 
   O   8    0.8399     1.4549     1.6800     2.5200     3.0286     2.9098 
   O   9    3.3600     2.5200     2.2224     1.4549     0.8400     1.4549 
   C  10    3.8495     3.0287     2.9099     2.2224     1.4550     1.6801 
   F  11    3.2612     2.4924     2.5940     2.1030     1.2650     1.0411 
   F  12    4.5180     3.6804     3.4084     2.6205     2.0112     2.4439 
   F  13    4.4449     3.6615     3.6615     3.0286     2.2224     2.2224 
  Cl  14    2.9099     2.2224     1.4549     0.8400     1.4549     2.2224 

              C   7      O   8      O   9      C  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.2224     0.0000 
   O   9    2.2224     3.8494     0.0000 
   C  10    2.5200     4.4449     0.8400     0.0000 
   F  11    1.8411     3.9464     1.1879     0.8399     0.0000 
   F  12    3.2745     5.0350     1.1880     0.8400     1.6800     0.0000 
   F  13    3.0286     5.1095     1.6800     0.8399     1.1879     1.1880 
  Cl  14    2.5200     3.0287     1.6800     2.5200     2.6563     2.6563 

              F  13     Cl  14
              ----------------------
   F  13    0.0000 
  Cl  14    3.3600     0.0000 



ATOMIC CHARGES
   C   1    0.2341807999
   C   2    0.0432501132
   C   3    0.0177472846
   C   4    0.0919003820
   C   5    0.1572332476
   C   6    0.0381645508
   C   7    0.0064575454
   O   8   -0.2831443175
   O   9   -0.4035889307
   C  10    0.5753071859
   F  11   -0.1328103623
   F  12   -0.1328103623
   F  13   -0.1328103623
  Cl  14   -0.0790767744


BOND ANGLES
   2    1    8  Car   C2   O2    119.999
   1    2    3   C2  Car  Car    119.999
   1    2    7   C2  Car  Car    120.003
   3    2    7  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    119.999
   3    4   14  Car  Car   Cl    119.999
   5    4   14  Car  Car   Cl    120.002
   4    5    6  Car  Car  Car    120.002
   4    5    9  Car  Car   O3    119.999
   6    5    9  Car  Car   O3    119.999
   5    6    7  Car  Car  Car    120.002
   2    7    6  Car  Car  Car    119.999
   5    9   10  Car   O3   C3    120.003
   9   10   11   O3   C3    F     89.997
   9   10   12   O3   C3    F     90.000
   9   10   13   O3   C3    F    179.974
  11   10   12    F   C3    F    179.974
  11   10   13    F   C3    F     90.000
  12   10   13    F   C3    F     90.003


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