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4,5-Dichloro-2-fluoronitrobenzene
4,5-Dichloro-2-fluoronitrobenzene ID: API-45549
CAS:2339-78-8
Supplier:APIchem

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SMILES:Clc1cc(c(cc1Cl)F)[N+](=O)[O-]	ChemMol.com
FORMULA: C6H2Cl2FNO2
MASS: 209.9900
EXACT MASS: 208.9446619
INTERATOMIC DISTANCES

             Cl   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   C   2    0.8251     0.0000 
   C   3    1.4290     0.8250     0.0000 
   C   4    2.1829     1.4290     0.8250     0.0000 
   C   5    2.4752     1.6501     1.4290     0.8250     0.0000 
   C   6    2.1829     1.4290     1.6499     1.4289     0.8250     0.0000 
   C   7    1.4290     0.8249     1.4288     1.6500     1.4290     0.8251 
  Cl   8    1.6501     1.4290     2.1827     2.4750     2.1828     1.4290 
   F   9    3.3002     2.4751     2.1828     1.4290     0.8250     1.4290 
   N  10    2.8580     2.1828     1.4290     0.8250     1.4290     2.1827 
   O  11    3.5964     2.8581     2.1829     1.4291     1.6501     2.4751 
   O  12    2.9747     2.4751     1.6501     1.4290     2.1828     2.8579 

              C   7     Cl   8      F   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
  Cl   8    0.8251     0.0000 
   F   9    2.1829     2.8580     0.0000 
   N  10    2.4750     3.3001     1.6500     0.0000 
   O  11    2.9747     3.7808     1.4290     0.8251     0.0000 
   O  12    2.9746     3.7807     2.4751     0.8251     1.4291     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0811547134
   C   2    0.0744607853
   C   3    0.0899218386
   C   4    0.3178729905
   C   5    0.2098433850
   C   6    0.0482304681
   C   7    0.0708457509
  Cl   8   -0.0812854186
   F   9   -0.1976567491
   N  10    0.0833126563
   O  11    0.0415563589
   O  12   -0.5759473526


BOND ANGLES
   1    2    3   Cl  Car  Car    120.002
   1    2    7   Cl  Car  Car    120.005
   3    2    7  Car  Car  Car    119.993
   2    3    4  Car  Car  Car    120.008
   3    4    5  Car  Car  Car    119.999
   3    4   10  Car  Car  Ntr    120.002
   5    4   10  Car  Car  Ntr    119.999
   4    5    6  Car  Car  Car    119.993
   4    5    9  Car  Car    F    119.999
   6    5    9  Car  Car    F    120.008
   5    6    7  Car  Car  Car    120.002
   2    7    6  Car  Car  Car    120.005
   6    7    8  Car  Car   Cl    119.990
   2    7    8  Car  Car   Cl    120.005
   4   10   11  Car  Ntr   O2    120.005
   4   10   12  Car  Ntr   O-    119.999
  11   10   12   O2  Ntr   O-    119.996


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


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