Sign In Join Free

Products Information

2-bromo-1-(3-methoxy-4-nitrophenyl)ethanone
2-bromo-1-(3-methoxy-4-nitrophenyl)ethanone
ID: BP-12021
Supplier:BroadPharm

Get a quote


SMILES:c1c(c(cc(c1)C(=O)CBr)OC)[N+](=O)[O-]	
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    0.6001     0.0000 
   C   3    1.0392     0.5999     0.0000 
   C   4    1.2000     1.0392     0.5999     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6001     0.0000 
   C   6    0.5999     1.0392     1.1999     1.0392     0.5999     0.0000 
   C   7    1.5854     1.7979     1.5854     1.0375     0.5979     1.0374 
   O   8    1.7968     2.1599     2.0748     1.5839     1.0356     1.1969 
   C   9    2.1414     2.2623     1.9245     1.3257     1.1068     1.6245 
  Br  10    2.6230     2.8146     2.5142     1.9182     1.6241     2.0587 
   O  11    1.5856     1.0374     0.5980     1.0374     1.5856     1.7979 
   C  12    1.7969     1.1968     1.0356     1.5838     2.0749     2.1598 
   N  13    1.0402     0.5995     1.0375     1.5861     1.7995     1.5878 
   O  14    0.6006     0.5965     1.1964     1.5850     1.5865     1.2006 
   O  15    1.2011     0.6010     0.6005     1.2005     1.5883     1.5884 

              C   7      O   8      C   9     Br  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.5979     0.0000 
   C   9    0.6000     0.9504     0.0000 
  Br  10    1.0392     1.0563     0.6000     0.0000 
   O  11    2.0749     2.6098     2.3042     2.9042     0.0000 
   C  12    2.6098     3.1104     2.8849     3.4844     0.5979     0.0000 
   N  13    2.3974     2.7461     2.8530     3.4116     1.1965     1.0348 
   O  14    2.1608     2.3974     2.6920     3.1998     1.5816     1.5806 
   O  15    2.1620     2.6126     2.5245     3.1124     0.5984     0.5958 

              N  13      O  14      O  15
              ---------------------------------
   N  13    0.0000 
   O  14    0.5979     0.0000 
   O  15    0.5980     1.0357     0.0000 



ATOMIC CHARGES
   C   1    0.0786452534
   C   2    0.3232953772
   C   3    0.2077291236
   C   4    0.0461463260
   C   5    0.0390130081
   C   6    0.0093873527
   C   7    0.1845845217
   O   8   -0.2904034922
   C   9    0.1363850981
  Br  10   -0.0719721033
   O  11   -0.4653474294
   C  12    0.2527717932
   N  13    0.0841036330
   O  14    0.0415855951
   O  15   -0.5759240572


BOND ANGLES
   2    1    6  Car  Car  Car    119.992
   1    2   13  Car  Car  Ntr    120.247
   3    2   13  Car  Car  Ntr    119.760
   1    2    3  Car  Car  Car    119.992
   2    3   11  Car  Car   O3    119.992
   4    3   11  Car  Car   O3    119.992
   2    3    4  Car  Car  Car    120.015
   3    4    5  Car  Car  Car    119.992
   6    5    7  Car  Car   C2    120.012
   4    5    6  Car  Car  Car    119.992
   4    5    7  Car  Car   C2    119.996
   1    6    5  Car  Car  Car    120.015
   5    7    8  Car   C2   O2    119.996
   5    7    9  Car   C2   C3    135.005
   8    7    9   O2   C2   C3    105.000
   7    9   10   C2   C3   Br    119.994
   3   11   12  Car   O3   C3    119.996
   2   13   14  Car  Ntr   O2     59.753
   2   13   15  Car  Ntr   O-     60.247
  14   13   15   O2  Ntr   O-    119.999


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   13   14      0.026
   1    2   13   15    179.974
   3    2   13   14    179.974
   3    2   13   15      0.026
   2    3   11   12      0.026
   4    3   11   12    179.974
   6    1    2   13    179.974
   6    1    2    3      0.026
  13    2    3   11      0.026
  13    2    3    4    179.974
   1    2    3   11    179.974
   1    2    3    4      0.026
  11    3    4    5    179.974
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974