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4,5-Difluoro-2-nitrobenzoic Acid
4,5-Difluoro-2-nitrobenzoic Acid ID: API-9390
CAS:20372-63-8
Supplier:APIchem

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SMILES:C(=O)(c1c(cc(c(c1)F)F)[N+](=O)[O-])O	ChemMol.com
FORMULA: C7H3F2NO4
MASS: 203.0998
EXACT MASS: 203.0030140
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4000     0.0000 
   C   3    2.4249     1.4000     0.0000 
   C   4    3.7040     2.4249     1.4000     0.0000 
   C   5    4.2000     2.8000     2.4249     1.4001     0.0000 
   C   6    3.7040     2.4249     2.8000     2.4249     1.4000     0.0000 
   C   7    2.4248     1.4000     2.4249     2.8000     2.4249     1.4001 
   O   8    1.4000     2.4249     3.7040     4.8497     5.0478     4.2000 
   O   9    1.4001     2.4249     2.8000     4.2000     5.0478     4.8498 
   N  10    2.8000     2.4249     1.4000     2.4248     3.7040     4.2000 
   O  11    4.2000     3.7040     2.4249     2.7999     4.2000     5.0478 
   O  12    2.4249     2.8000     2.4249     3.7040     4.8498     5.0478 
   F  13    4.8497     3.7040     4.2000     3.7041     2.4249     1.4000 
   F  14    5.6000     4.2000     3.7040     2.4249     1.4000     2.4249 

              C   7      O   8      O   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.7999     0.0000 
   O   9    3.7040     2.4249     0.0000 
   N  10    3.7040     4.2000     2.4249     0.0000 
   O  11    4.8497     5.6000     3.7041     1.4000     0.0000 
   O  12    4.2000     3.7041     1.4000     1.4001     2.4249     0.0000 
   F  13    2.4249     5.0477     6.1025     5.6000     6.4156     6.4156 
   F  14    3.7041     6.4156     6.4156     4.8497     5.0477     6.1025 

              F  13      F  14
              ----------------------
   F  13    0.0000 
   F  14    2.8000     0.0000 



ATOMIC CHARGES
   C   1    0.3937714314
   C   2    0.1512144143
   C   3    0.2986851805
   C   4    0.1073832834
   C   5    0.1735087088
   C   6    0.1680044450
   C   7    0.0447538076
   O   8   -0.2403234046
   O   9   -0.2403234046
   N  10    0.0812201944
   O  11    0.0414848050
   O  12   -0.5760043607
   F  13   -0.2017904525
   F  14   -0.2015846480


BOND ANGLES
   2    1    8  Car  Cac O.co2    120.001
   2    1    9  Car  Cac O.co2    120.001
   8    1    9 O.co2  Cac O.co2    119.999
   1    2    3  Cac  Car  Car    120.001
   1    2    7  Cac  Car  Car    119.999
   3    2    7  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.001
   2    3   10  Car  Car  Ntr    120.001
   4    3   10  Car  Car  Ntr    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    119.999
   4    5   14  Car  Car    F    120.001
   6    5   14  Car  Car    F    120.001
   5    6    7  Car  Car  Car    119.999
   5    6   13  Car  Car    F    120.001
   7    6   13  Car  Car    F    120.001
   2    7    6  Car  Car  Car    120.001
  11   10   12   O2  Ntr   O-    119.999
   3   10   11  Car  Ntr   O2    120.001
   3   10   12  Car  Ntr   O-    120.001


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