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Methyl 4-bromo-3-nitrobenzoate
Methyl 4-bromo-3-nitrobenzoate ID: API-45581
CAS:2363-16-8
Supplier:APIchem

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SMILES:Brc1c([N+](=O)[O-])cc(cc1)C(=O)OC	ChemMol.com
FORMULA: C8H6BrNO4
MASS: 260.0415
EXACT MASS: 258.9480197
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    4.5826     1.7320     0.0000 
   O   4    3.0000     4.5826     3.4641     0.0000 
   O   5    1.7320     5.1962     4.5826     1.7321     0.0000 
   N   6    2.0000     4.3589     3.6056     1.0001     1.0000     0.0000 
   C   7    3.0000     1.7320     1.7320     3.0000     3.4641     2.6458 
   C   8    1.7320     3.4641     3.0000     1.7321     1.7320     1.0000 
   C   9    2.6458     2.6457     2.0000     2.0000     2.6458     1.7321 
   C  10    2.6457     2.0000     2.6458     3.6056     3.6055     3.0000 
   C  11    1.0000     3.6056     3.6055     2.6458     2.0000     1.7320 
   C  12    1.7320     3.0000     3.4641     3.4641     3.0000     2.6457 
   C  13    4.0000     1.0000     1.0000     3.6055     4.3589     3.4641 
   C  14    5.5677     1.0000     2.0000     5.2915     6.0828     5.1962 
   H  15    3.1408     2.8292     1.7732     1.7732     2.8292     1.8397 
   H  16    3.1407     1.7733     2.8292     4.2101     4.2100     3.6200 
   H  17    1.8397     3.3533     4.0130     4.0130     3.3533     3.1407 
   H  18    5.6972     1.1766     2.5558     5.7166     6.3723     5.5322 
   H  19    6.1810     1.6200     2.3716     5.7745     6.6487     5.7415 
   H  20    5.5055     1.1766     1.4956     4.9081     5.8449     4.9156 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   C  10    1.0001     2.0000     1.7321     0.0000 
   C  11    2.0000     1.0000     1.7321     1.7320     0.0000 
   C  12    1.7321     1.7320     2.0000     1.0000     1.0000     0.0000 
   C  13    1.0000     2.6458     1.7320     1.7321     3.0000     2.6458 
   C  14    2.6457     4.3589     3.4641     3.0000     4.5826     4.0000 
   H  15    1.4158     1.4158     0.6200     2.2901     2.2901     2.6200 
   H  16    1.4158     2.6200     2.2901     0.6200     2.2901     1.4158 
   H  17    2.2901     2.2900     2.6200     1.4157     1.4158     0.6200 
   H  18    2.9083     4.6403     3.8121     3.0634     4.7390     4.0477 
   H  19    3.2380     4.9341     4.0130     3.6201     5.1928     4.6201 
   H  20    2.5121     4.1517     3.1995     3.0634     4.5067     4.0478 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   H  15    1.8397     3.5191     0.0000 
   H  16    1.8397     2.7431     2.8059     0.0000 
   H  17    3.1408     4.3433     3.2400     1.6199     0.0000 
   H  18    2.1114     0.6200     3.9474     2.6913     4.3107     0.0000 
   H  19    2.2901     0.6201     4.0131     3.3533     4.9592     0.8769 
   H  20    1.5200     0.6200     3.1552     2.9283     4.4626     1.2399 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0432913781
   O   2   -0.4644485244
   O   3   -0.2449679307
   O   4   -0.5760104083
   O   5    0.0414772035
   N   6    0.0807713452
   C   7    0.0654543046
   C   8    0.2877241768
   C   9    0.0306880154
   C  10   -0.0462975950
   C  11    0.0948311704
   C  12   -0.0404298171
   C  13    0.3391414532
   C  14    0.0819945723
   H  15    0.0693766617
   H  16    0.0626020005
   H  17    0.0630905525
   H  18    0.0660980657
   H  19    0.0660980657
   H  20    0.0660980657


BOND ANGLES
  13    2   14   C2   O3   C3    120.001
   4    6    5   O-  Ntr   O2    120.001
   4    6    8   O-  Ntr  Car    119.998
   5    6    8   O2  Ntr  Car    120.001
   9    7   10  Car  Car  Car    119.998
   9    7   13  Car  Car   C2    120.001
  10    7   13  Car  Car   C2    120.001
   6    8    9  Ntr  Car  Car    119.998
   6    8   11  Ntr  Car  Car    120.001
   9    8   11  Car  Car  Car    120.001
   7    9    8  Car  Car  Car    119.998
   7    9   15  Car  Car   HC    120.002
   8    9   15  Car  Car   HC    120.000
   7   10   12  Car  Car  Car    120.001
   7   10   16  Car  Car   HC    119.998
  12   10   16  Car  Car   HC    120.001
   1   11    8   Br  Car  Car    119.999
   1   11   12   Br  Car  Car    120.001
   8   11   12  Car  Car  Car    120.001
  10   12   11  Car  Car  Car    120.001
  10   12   17  Car  Car   HC    119.998
  11   12   17  Car  Car   HC    120.002
   2   13    3   O3   C2   O2    120.001
   2   13    7   O3   C2  Car    120.001
   3   13    7   O2   C2  Car    119.999
   2   14   18   O3   C3   HC     89.999
   2   14   19   O3   C3   HC    179.974
   2   14   20   O3   C3   HC     90.001
  18   14   19   HC   C3   HC     90.005
  18   14   20   HC   C3   HC    179.974
  19   14   20   HC   C3   HC     89.995


TORSION ANGLES
  14    2   13    3      0.026
  14    2   13    7    179.974
  13    2   14   18    179.974
  13    2   14   19      0.026
  13    2   14   20      0.026
   4    6    8    9      0.026
   4    6    8   11    179.974
   5    6    8    9    179.974
   5    6    8   11      0.026
  10    7    9    8      0.026
  10    7    9   15    179.974
  13    7    9    8    179.974
  13    7    9   15      0.026
   9    7   10   12      0.026
   9    7   10   16    179.974
  13    7   10   12    179.974
  13    7   10   16      0.026
   9    7   13    2    179.974
   9    7   13    3      0.026
  10    7   13    2      0.026
  10    7   13    3    179.974
   6    8    9    7    179.974
   6    8    9   15      0.026
  11    8    9    7      0.026
  11    8    9   15    179.974
   6    8   11    1      0.026
   6    8   11   12    179.974
   9    8   11    1    179.974
   9    8   11   12      0.026
   7   10   12   11      0.026
   7   10   12   17    179.974
  16   10   12   11    179.974
  16   10   12   17      0.026
   1   11   12   10    179.974
   1   11   12   17      0.026
   8   11   12   10      0.026
   8   11   12   17    179.974