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2-Fluoro-3-(trifluoromethyl)phenol
2-Fluoro-3-(trifluoromethyl)phenol ID: CHB83140
CAS:207291-85-8
Supplier:ChemiK Co.,Ltd.

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SMILES:c1(c(c(ccc1)C(F)(F)F)F)O	
FORMULA: C7H4F4O
MASS: 180.0997
EXACT MASS: 180.0198276
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8462     0.0000 
   C   3    1.4657     0.8462     0.0000 
   C   4    1.6924     1.4657     0.8463     0.0000 
   C   5    1.4657     1.6924     1.4658     0.8462     0.0000 
   C   6    0.8462     1.4656     1.6925     1.4657     0.8463     0.0000 
   C   7    2.2389     1.4657     0.8462     1.4658     2.2390     2.5387 
   F   8    3.0512     2.2390     1.6925     2.2390     3.0512     3.3850 
   F   9    2.6399     2.0261     1.1968     1.2745     2.1186     2.6760 
   F  10    2.1186     1.2745     1.1967     2.0261     2.6399     2.6760 
   F  11    1.4658     0.8463     1.4657     2.2390     2.5387     2.2389 
   O  12    0.8463     1.4657     2.2389     2.5387     2.2389     1.4657 

              C   7      F   8      F   9      F  10      F  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   F   8    0.8463     0.0000 
   F   9    0.8463     1.1968     0.0000 
   F  10    0.8462     1.1968     1.6925     0.0000 
   F  11    1.6924     2.2389     2.4620     1.0487     0.0000 
   O  12    2.9314     3.6887     3.4337     2.6132     1.6925     0.0000 




ATOMIC CHARGES
   C   1    0.2228385284
   C   2    0.1826494232
   C   3    0.1019969550
   C   4    0.0063328252
   C   5    0.0033740156
   C   6    0.0443791408
   C   7    0.4207649427
   F   8   -0.1657721308
   F   9   -0.1657721308
   F  10   -0.1657721308
   F  11   -0.2008487514
   O  12   -0.2841706873


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   2    1   12  Car  Car   O3    119.998
   6    1   12  Car  Car   O3    120.001
   1    2    3  Car  Car  Car    120.007
   1    2   11  Car  Car    F    120.004
   3    2   11  Car  Car    F    119.990
   2    3    4  Car  Car  Car    119.990
   2    3    7  Car  Car   C3    120.007
   4    3    7  Car  Car   C3    120.004
   3    4    5  Car  Car  Car    120.004
   4    5    6  Car  Car  Car    119.998
   1    6    5  Car  Car  Car    120.001
   8    7    9    F   C3    F     90.000
   8    7   10    F   C3    F     90.000
   3    7    8  Car   C3    F    179.974
   9    7   10    F   C3    F    179.974
   3    7    9  Car   C3    F     90.000
   3    7   10  Car   C3    F     90.000


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