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2-bromo-1-(4-methoxy-3-nitrophenyl)ethanone
2-bromo-1-(4-methoxy-3-nitrophenyl)ethanone
ID: BP-12022
Supplier:BroadPharm

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SMILES:c1c(c(cc(c1)C(=O)CBr)[N+](=O)[O-])OC	
FORMULA: C9H8BrNO4
MASS: 274.0681
EXACT MASS: 272.9636697
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   O   8    1.7969     2.1599     2.0749     1.5839     1.0356     1.1969 
   C   9    2.1413     2.2622     1.9245     1.3256     1.1067     1.6244 
  Br  10    2.6858     2.8733     2.5670     1.9698     1.6846     2.1224 
   O  11    1.0374     0.5980     1.0375     1.5855     1.7979     1.5855 
   C  12    1.1980     1.0375     1.5859     2.0767     2.1613     1.7979 
   N  13    1.5855     1.0374     0.5979     1.0374     1.5855     1.7979 
   O  14    2.0748     1.5838     1.0356     1.1968     1.7968     2.1598 
   O  15    1.7968     1.1968     1.0356     1.5838     2.0748     2.1598 

              C   7      O   8      C   9     Br  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.5979     0.0000 
   C   9    0.5999     0.9503     0.0000 
  Br  10    1.1014     1.1172     0.6474     0.0000 
   O  11    2.3959     2.7441     2.8518     3.4686     0.0000 
   C  12    2.7455     2.9948     3.2597     3.8440     0.6000     0.0000 
   N  13    2.0749     2.6098     2.3042     2.9501     1.1980     1.7980 
   O  14    2.1593     2.7434     2.2301     2.8488     1.7959     2.3959 
   O  15    2.6098     3.1104     2.8849     3.5322     1.0375     1.5859 

              N  13      O  14      O  15
              ---------------------------------
   N  13    0.0000 
   O  14    0.5979     0.0000 
   O  15    0.5979     1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0433709161
   C   2    0.2076400266
   C   3    0.3233848850
   C   4    0.0814184680
   C   5    0.0419034096
   C   6    0.0063972897
   C   7    0.1846827008
   O   8   -0.2904021356
   C   9    0.1363864922
  Br  10   -0.0719720973
   O  11   -0.4653481911
   C  12    0.2527717887
   N  13    0.0841049007
   O  14    0.0415855999
   O  15   -0.5759240533


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   11  Car  Car   O3    119.991
   3    2   11  Car  Car   O3    120.008
   1    2    3  Car  Car  Car    120.001
   2    3   13  Car  Car  Ntr    120.001
   4    3   13  Car  Car  Ntr    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   6    5    7  Car  Car   C2    119.995
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   C2    120.004
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car   C2   O2    120.004
   5    7    9  Car   C2   C3    134.994
   8    7    9   O2   C2   C3    105.002
   7    9   10   C2   C3   Br    123.968
   2   11   12  Car   O3   C3    120.008
   3   13   14  Car  Ntr   O2    119.996
   3   13   15  Car  Ntr   O-    119.996
  14   13   15   O2  Ntr   O-    120.009


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