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methyl 4-fluoro-3-nitrobenzoate
methyl 4-fluoro-3-nitrobenzoate
ID: BP-11729
CAS:329-59-9
Supplier:BroadPharm

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SMILES:c1c(cc(c(c1)F)[N+](=O)[O-])C(=O)OC	
FORMULA: C8H6FNO4
MASS: 199.1359
EXACT MASS: 199.0280859
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5999     0.0000 
   C   3    1.0391     0.6000     0.0000 
   C   4    1.1999     1.0392     0.6000     0.0000 
   C   5    1.0392     1.1999     1.0391     0.5999     0.0000 
   C   6    0.6000     1.0391     1.1999     1.0391     0.6000     0.0000 
   F   7    1.5854     1.7979     1.5854     1.0374     0.5979     1.0374 
   C   8    0.7305     0.6000     1.1897     1.6262     1.6788     1.3277 
   O   9    1.3277     1.0393     1.5238     2.0607     2.2202     1.9203 
   C  10    1.7368     1.5875     2.1112     2.6251     2.7180     2.3345 
   O  11    0.7462     1.0374     1.6245     1.9189     1.7785     1.2650 
   N  12    1.7994     1.5860     1.0374     0.5995     1.0401     1.5878 
   O  13    1.5864     1.5848     1.1963     0.5963     0.6005     1.2005 
   O  14    1.5882     1.2005     0.6005     0.6011     1.2010     1.5884 

              F   7      C   8      O   9      C  10      O  11      N  12
              ------------------------------------------------------------------
   F   7    0.0000 
   C   8    2.2623     0.0000 
   O   9    2.8146     0.6000     0.0000 
   C  10    3.2996     1.0392     0.5999     0.0000 
   O  11    2.2973     0.5980     1.0374     1.1990     0.0000 
   N  12    1.2010     2.1850     2.5611     3.1460     2.5142     0.0000 
   O  13    0.6031     2.1412     2.6224     3.1670     2.3326     0.5979 
   O  14    1.5869     1.7868     2.0699     2.6675     2.2191     0.5979 

              O  13      O  14
              ----------------------
   O  13    0.0000 
   O  14    1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0091591784
   C   2    0.0818982728
   C   3    0.0841363063
   C   4    0.3171806334
   C   5    0.2089518162
   C   6    0.0362043925
   F   7   -0.1976861500
   C   8    0.3415262683
   O   9   -0.4413254076
   C  10    0.2559505764
   O  11   -0.2448897076
   N  12    0.0832854371
   O  13    0.0415560120
   O  14   -0.5759476283


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    8  Car  Car   C2     75.010
   3    2    8  Car  Car   C2    164.990
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4   12  Car  Car  Ntr    119.739
   5    4   12  Car  Car  Ntr    120.261
   3    4    5  Car  Car  Car    120.001
   6    5    7  Car  Car    F    119.995
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car    F    120.004
   1    6    5  Car  Car  Car    119.999
   2    8    9  Car   C2   O3    120.016
   2    8   11  Car   C2   O2    119.984
   9    8   11   O3   C2   O2    119.999
   8    9   10   C2   O3   C3    120.005
   4   12   13  Car  Ntr   O2     59.739
   4   12   14  Car  Ntr   O-     60.265
  13   12   14   O2  Ntr   O-    120.004


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