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4-Methyl-3-nitroaniline
4-Methyl-3-nitroaniline ID: API-38135
CAS:119-32-4
Supplier:APIchem

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SMILES:[O-][N+](=O)c1c(ccc(N)c1)C	ChemMol.com
FORMULA: C7H8N2O2
MASS: 152.1506
EXACT MASS: 152.0585775
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    1.0001     1.0000     0.0000 
   N   4    3.6055     4.3589     3.4641     0.0000 
   C   5    2.6458     2.0000     1.7320     3.0000     0.0000 
   C   6    1.7321     1.7320     1.0000     2.6458     1.0000     0.0000 
   C   7    2.0000     2.6458     1.7321     1.7320     1.7321     1.0001 
   C   8    3.4641     3.0000     2.6457     2.6458     1.0000     1.7320 
   C   9    3.0000     3.4641     2.6458     1.0000     2.0000     1.7321 
   C  10    3.6056     3.6055     3.0000     1.7321     1.7320     2.0000 
   C  11    3.0000     1.7320     2.0000     4.0000     1.0000     1.7320 
   H  12    1.7732     2.8292     1.8397     1.8397     2.2901     1.4158 
   H  13    4.0130     3.3533     3.1407     3.1408     1.4158     2.2900 
   H  14    4.2101     4.2100     3.6200     1.8397     2.2901     2.6200 
   H  15    2.4825     1.1121     1.4955     4.0477     1.1766     1.5200 
   H  16    3.3533     1.8396     2.3715     4.6200     1.6199     2.2900 
   H  17    3.5505     2.3520     2.5557     4.0478     1.1766     2.1114 
   H  18    4.2100     4.8708     4.0131     0.6200     3.3533     3.1408 
   H  19    3.4849     4.4726     3.5192     0.6200     3.3533     2.8292 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     1.0001     0.0000 
   C  11    2.6458     1.7320     3.0000     2.6457     0.0000 
   H  12    0.6200     2.6200     1.4158     2.2901     3.1408     0.0000 
   H  13    2.6200     0.6200     2.2901     1.4157     1.8397     3.2400 
   H  14    2.2901     1.4158     1.4158     0.6200     3.1407     2.8059 
   H  15    2.5121     2.1114     3.0634     2.9083     0.6200     2.9170 
   H  16    3.2380     2.2900     3.6200     3.2379     0.6200     3.7058 
   H  17    2.9083     1.5200     3.0634     2.5121     0.6200     3.4624 
   H  18    2.2901     2.8292     1.4158     1.8397     4.3433     2.4522 
   H  19    1.8396     3.1408     1.4157     2.2901     4.3433     1.7320 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6199     0.0000 
   H  15    2.3470     3.4624     0.0000 
   H  16    2.2901     3.7058     0.8768     0.0000 
   H  17    1.4245     2.9170     1.2399     0.8768     0.0000 
   H  18    3.2380     1.7321     4.4626     4.9591     4.3108     0.0000 
   H  19    3.6739     2.4522     4.3107     4.9591     4.4626     1.0739 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   O   1   -0.5760314789
   O   2    0.0414507535
   N   3    0.0799300981
   N   4   -0.3577893576
   C   5    0.0267176860
   C   6    0.2777494000
   C   7    0.0364726492
   C   8   -0.0506784911
   C   9    0.0310210995
   C  10   -0.0403784719
   C  11   -0.0332884432
   H  12    0.0703921221
   H  13    0.0622870790
   H  14    0.0636018339
   H  15    0.0279644602
   H  16    0.0279644602
   H  17    0.0279644602
   H  18    0.1423250704
   H  19    0.1423250704


BOND ANGLES
   1    3    2   O-  Ntr   O2    120.001
   1    3    6   O-  Ntr  Car    119.998
   2    3    6   O2  Ntr  Car    120.001
   9    4   18  Car  Npl   HC    120.001
   9    4   19  Car  Npl   HC    119.998
  18    4   19   HC  Npl   HC    120.002
   6    5    8  Car  Car  Car    120.001
   6    5   11  Car  Car   C3    119.999
   8    5   11  Car  Car   C3    120.001
   3    6    5  Ntr  Car  Car    120.001
   3    6    7  Ntr  Car  Car    119.998
   5    6    7  Car  Car  Car    120.001
   6    7    9  Car  Car  Car    119.998
   6    7   12  Car  Car   HC    120.000
   9    7   12  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    120.001
   5    8   13  Car  Car   HC    120.002
  10    8   13  Car  Car   HC    119.998
   4    9    7  Npl  Car  Car    120.001
   4    9   10  Npl  Car  Car    120.001
   7    9   10  Car  Car  Car    119.998
   8   10    9  Car  Car  Car    120.001
   8   10   14  Car  Car   HC    120.001
   9   10   14  Car  Car   HC    119.998
   5   11   15  Car   C3   HC     89.999
   5   11   16  Car   C3   HC    179.974
   5   11   17  Car   C3   HC     90.001
  15   11   16   HC   C3   HC     90.000
  15   11   17   HC   C3   HC    179.974
  16   11   17   HC   C3   HC     90.000


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