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1,3,5-Trifluoro-2-nitrobenzene
1,3,5-Trifluoro-2-nitrobenzene ID: API-39074
CAS:315-14-0
Supplier:APIchem

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SMILES:Fc1c([N+](=O)[O-])c(F)cc(F)c1	ChemMol.com
FORMULA: C6H2F3NO2
MASS: 177.0808
EXACT MASS: 177.0037630
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    3.4641     0.0000 
   F   3    3.4641     3.4641     0.0000 
   O   4    1.7320     3.0000     4.5826     0.0000 
   O   5    3.0000     1.7320     4.5826     1.7321     0.0000 
   N   6    2.0000     2.0000     4.0000     1.0001     1.0000     0.0000 
   C   7    1.7321     1.7320     3.0000     1.7321     1.7320     1.0000 
   C   8    1.0000     2.6458     2.6458     2.0000     2.6458     1.7321 
   C   9    2.6458     1.0000     2.6457     2.6458     2.0000     1.7320 
   C  10    1.7320     3.0000     1.7321     3.0000     3.4641     2.6458 
   C  11    3.0000     1.7320     1.7320     3.4641     3.0000     2.6457 
   C  12    2.6458     2.6457     1.0000     3.6056     3.6055     3.0000 
   H  13    1.8397     3.6200     1.8397     3.3533     4.0130     3.1408 
   H  14    3.6200     1.8397     1.8396     4.0130     3.3533     3.1407 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     2.0000     0.0000 
   C  11    1.7320     2.0000     1.0000     1.7321     0.0000 
   C  12    2.0000     1.7321     1.7320     1.0001     1.0000     0.0000 
   H  13    2.2901     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  14    2.2900     2.6200     1.4158     2.2901     0.6200     1.4157 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 



ATOMIC CHARGES
   F   1   -0.1981784026
   F   2   -0.1981784026
   F   3   -0.2052972078
   O   4   -0.5758880011
   O   5    0.0416308606
   N   6    0.0856235722
   C   7    0.3427660927
   C   8    0.2056584767
   C   9    0.2056584767
   C  10    0.0157438045
   C  11    0.0157438045
   C  12    0.1292848540
   H  13    0.0677160361
   H  14    0.0677160361


BOND ANGLES
   4    6    5   O-  Ntr   O2    120.001
   4    6    7   O-  Ntr  Car    119.998
   5    6    7   O2  Ntr  Car    120.001
   6    7    8  Ntr  Car  Car    119.998
   6    7    9  Ntr  Car  Car    120.001
   8    7    9  Car  Car  Car    120.001
   1    8    7    F  Car  Car    120.001
   1    8   10    F  Car  Car    120.001
   7    8   10  Car  Car  Car    119.998
   2    9    7    F  Car  Car    119.999
   2    9   11    F  Car  Car    120.001
   7    9   11  Car  Car  Car    120.001
   8   10   12  Car  Car  Car    119.998
   8   10   13  Car  Car   HC    120.002
  12   10   13  Car  Car   HC    120.000
   9   11   12  Car  Car  Car    120.001
   9   11   14  Car  Car   HC    120.002
  12   11   14  Car  Car   HC    119.998
   3   12   10    F  Car  Car    119.998
   3   12   11    F  Car  Car    120.001
  10   12   11  Car  Car  Car    120.001


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