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4-Bromo-2-nitrotoluene
4-Bromo-2-nitrotoluene ID: API-9483
CAS:60956-26-5
Supplier:APIchem

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SMILES:Brc1cc([N+](=O)[O-])c(cc1)C	ChemMol.com
FORMULA: C7H6BrNO2
MASS: 216.0320
EXACT MASS: 214.9581904
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    4.3589     1.7321     0.0000 
   N   4    3.4641     1.0001     1.0000     0.0000 
   C   5    3.0000     2.6458     2.0000     1.7320     0.0000 
   C   6    2.6458     1.7321     1.7320     1.0000     1.0000     0.0000 
   C   7    2.6458     3.4641     3.0000     2.6457     1.0000     1.7320 
   C   8    1.7320     2.0000     2.6458     1.7321     1.7321     1.0001 
   C   9    4.0000     3.0000     1.7320     2.0000     1.0000     1.7320 
   C  10    1.7321     3.6056     3.6055     3.0000     1.7320     2.0000 
   C  11    1.0000     3.0000     3.4641     2.6458     2.0000     1.7321 
   H  12    3.1408     4.0130     3.3533     3.1407     1.4158     2.2900 
   H  13    1.8397     1.7732     2.8292     1.8397     2.2901     1.4158 
   H  14    4.0477     2.4825     1.1121     1.4955     1.1766     1.5200 
   H  15    4.6200     3.3533     1.8396     2.3715     1.6199     2.2900 
   H  16    4.0478     3.5505     2.3520     2.5557     1.1766     2.1114 
   H  17    1.8397     4.2101     4.2100     3.6200     2.2901     2.6200 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7320     2.6458     0.0000 
   C  10    1.0000     1.7321     2.6457     0.0000 
   C  11    1.7321     1.0000     3.0000     1.0001     0.0000 
   H  12    0.6200     2.6200     1.8397     1.4157     2.2901     0.0000 
   H  13    2.6200     0.6200     3.1408     2.2901     1.4158     3.2400 
   H  14    2.1114     2.5121     0.6200     2.9083     3.0634     2.3470 
   H  15    2.2900     3.2380     0.6200     3.2379     3.6200     2.2901 
   H  16    1.5200     2.9083     0.6200     2.5121     3.0634     1.4245 
   H  17    1.4158     2.2901     3.1407     0.6200     1.4158     1.6199 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.9170     0.0000 
   H  15    3.7058     0.8768     0.0000 
   H  16    3.4624     1.2399     0.8768     0.0000 
   H  17    2.8059     3.4624     3.7058     2.9170     0.0000 



ATOMIC CHARGES
  Br   1   -0.0500724609
   O   2   -0.5760317547
   O   3    0.0414504064
   N   4    0.0799029065
   C   5    0.0266664622
   C   6    0.2770531937
   C   7   -0.0513699738
   C   8    0.0298020097
   C   9   -0.0332891458
   C  10   -0.0470890338
   C  11    0.0243079042
   H  12    0.0622627234
   H  13    0.0696448504
   H  14    0.0279644575
   H  15    0.0279644575
   H  16    0.0279644575
   H  17    0.0628685400


BOND ANGLES
   2    4    3   O-  Ntr   O2    120.001
   2    4    6   O-  Ntr  Car    119.998
   3    4    6   O2  Ntr  Car    120.001
   6    5    7  Car  Car  Car    120.001
   6    5    9  Car  Car   C3    119.999
   7    5    9  Car  Car   C3    120.001
   4    6    5  Ntr  Car  Car    120.001
   4    6    8  Ntr  Car  Car    119.998
   5    6    8  Car  Car  Car    120.001
   5    7   10  Car  Car  Car    120.001
   5    7   12  Car  Car   HC    120.002
  10    7   12  Car  Car   HC    119.998
   6    8   11  Car  Car  Car    119.998
   6    8   13  Car  Car   HC    120.000
  11    8   13  Car  Car   HC    120.002
   5    9   14  Car   C3   HC     89.999
   5    9   15  Car   C3   HC    179.974
   5    9   16  Car   C3   HC     90.001
  14    9   15   HC   C3   HC     90.000
  14    9   16   HC   C3   HC    179.974
  15    9   16   HC   C3   HC     90.000
   7   10   11  Car  Car  Car    120.001
   7   10   17  Car  Car   HC    120.001
  11   10   17  Car  Car   HC    119.998
   1   11    8   Br  Car  Car    120.001
   1   11   10   Br  Car  Car    120.001
   8   11   10  Car  Car  Car    119.998


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