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Ethyl 4-fluoro-3-nitrobenzoate
Ethyl 4-fluoro-3-nitrobenzoate ID: API-39407
CAS:367-80-6
Supplier:APIchem

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SMILES:C(=O)(c1cc(c(cc1)F)[N+](=O)[O-])OCC	ChemMol.com
FORMULA: C9H8FNO4
MASS: 213.1625
EXACT MASS: 213.0437360
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6380     1.5230     0.0000 
   C   4    4.0295     2.6379     1.5230     0.0000 
   C   5    4.5690     3.0460     2.6379     1.5230     0.0000 
   C   6    4.0295     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    2.6379     1.5230     2.6379     3.0460     2.6379     1.5230 
   O   8    1.5230     2.6379     3.0461     4.5690     5.4913     5.2759 
   O   9    1.5230     2.6379     4.0295     5.2758     5.4912     4.5690 
   N  10    5.2759     4.0295     2.6379     1.5230     2.6379     4.0295 
   O  11    5.4913     4.5690     3.0460     2.6379     4.0295     5.2758 
   O  12    6.6386     5.2758     4.0294     2.6379     3.0460     4.5689 
   F  13    6.0921     4.5690     4.0295     2.6379     1.5230     2.6379 
   C  14    2.6379     4.0295     5.2759     6.6386     6.9793     6.0921 
   C  15    4.0294     5.2758     6.6386     7.9137     8.0589     6.9793 

              C   7      O   8      O   9      N  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    4.0295     0.0000 
   O   9    3.0460     2.6379     0.0000 
   N  10    4.5690     5.4913     6.6386     0.0000 
   O  11    5.4913     5.2759     6.9793     1.5230     0.0000 
   O  12    5.4912     6.9793     7.9137     1.5230     2.6379     0.0000 
   F  13    4.0295     6.9793     6.9793     3.0460     4.5690     2.6379 
   C  14    4.5690     3.0460     1.5230     7.9138     8.0590     9.2641 
   C  15    5.4912     4.5689     2.6379     9.2641     9.5111    10.5516 

              F  13      C  14      C  15
              ---------------------------------
   F  13    0.0000 
   C  14    8.4798     0.0000 
   C  15    9.5111     1.5230     0.0000 



ATOMIC CHARGES
   C   1    0.3414098099
   C   2    0.0818966471
   C   3    0.0841362997
   C   4    0.3171806334
   C   5    0.2089518162
   C   6    0.0362043925
   C   7    0.0091591717
   O   8   -0.2448913439
   O   9   -0.4454308775
   N  10    0.0832854371
   O  11    0.0415560120
   O  12   -0.5759476283
   F  13   -0.1976861500
   C  14    0.2088937997
   C  15    0.0512819804


BOND ANGLES
   2    1    8  Car   C2   O2    119.999
   2    1    9  Car   C2   O3    120.000
   8    1    9   O2   C2   O3    120.001
   1    2    3   C2  Car  Car    120.002
   1    2    7   C2  Car  Car    119.999
   3    2    7  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    120.001
   3    4   10  Car  Car  Ntr    120.000
   5    4   10  Car  Car  Ntr    119.999
   4    5    6  Car  Car  Car    120.001
   4    5   13  Car  Car    F    119.999
   6    5   13  Car  Car    F    120.000
   5    6    7  Car  Car  Car    120.000
   2    7    6  Car  Car  Car    119.999
   1    9   14   C2   O3   C3    120.000
  11   10   12   O2  Ntr   O-    120.001
   4   10   11  Car  Ntr   O2    119.999
   4   10   12  Car  Ntr   O-    120.000
   9   14   15   O3   C3   C3    120.000


TORSION ANGLES
   8    1    2    3      0.026
   8    1    2    7    179.974
   9    1    2    3    179.974
   9    1    2    7      0.026
   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   13    179.974
  10    4    5    6    179.974
  10    4    5   13      0.026
   4    5    6    7      0.026
  13    5    6    7    179.974
   5    6    7    2      0.026
   1    2    7    6    179.974
   3    2    7    6      0.026
   2    1    9   14    179.974
   8    1    9   14      0.026
   3    4   10   11      0.026
   3    4   10   12    179.974
   5    4   10   11    179.974
   5    4   10   12      0.026
   1    9   14   15    179.974