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5-chloro-2-nitro-aniline
5-chloro-2-nitro-aniline ID: AN-13800
CAS:1635-61-6
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(N)c([N+](=O)[O-])cc1	74218
FORMULA: C6H5ClN2O2
MASS: 172.5691
EXACT MASS: 172.0039551
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    4.5826     1.7320     0.0000 
   N   4    4.0000     1.0000     1.0000     0.0000 
   N   5    3.4641     3.0000     1.7321     2.0000     0.0000 
   C   6    3.0000     1.7320     1.7320     1.0000     1.7321     0.0000 
   C   7    2.6457     2.6458     2.0000     1.7321     1.0000     1.0001 
   C   8    2.6458     2.0000     2.6457     1.7320     2.6458     1.0000 
   C   9    1.7320     3.4641     3.0000     2.6458     1.7320     1.7321 
   C  10    1.7320     3.0000     3.4641     2.6458     3.0000     1.7321 
   C  11    1.0000     3.6055     3.6056     3.0000     2.6457     2.0000 
   H  12    3.1408     1.7732     2.8292     1.8397     3.1408     1.4158 
   H  13    1.8397     4.0130     3.3533     3.1408     1.8396     2.2901 
   H  14    1.8396     3.3533     4.0131     3.1408     3.6200     2.2901 
   H  15    3.5191     3.6200     2.2901     2.6200     0.6200     2.2901 
   H  16    4.0130     2.7430     1.2347     1.7732     0.6201     1.8397 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0001     1.7320     0.0000 
   C  11    1.7320     1.7321     1.0000     1.0000     0.0000 
   H  12    2.2901     0.6200     2.6200     1.4158     2.2901     0.0000 
   H  13    1.4157     2.6200     0.6200     2.2900     1.4158     3.2400 
   H  14    2.6200     1.4158     2.2901     0.6200     1.4158     1.6200 
   H  15    1.4158     3.1408     1.8397     3.3533     2.8292     3.6739 
   H  16    1.4158     2.8292     2.2901     3.3533     3.1408     3.2380 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.7320     3.9665     0.0000 
   H  16    2.4522     3.9665     1.0739     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0834759958
   O   2   -0.5759892827
   O   3    0.0415037177
   N   4    0.0815139661
   N   5   -0.3527042959
   C   6    0.2935861067
   C   7    0.1041429216
   C   8    0.0188775759
   C   9   -0.0160686840
   C  10   -0.0368582034
   C  11    0.0431364096
   H  12    0.0686260173
   H  13    0.0652632464
   H  14    0.0634183177
   H  15    0.1425140914
   H  16    0.1425140914


BOND ANGLES
   2    4    3   O-  Ntr   O2    120.001
   2    4    6   O-  Ntr  Car    119.999
   3    4    6   O2  Ntr  Car    120.001
   7    5   15  Car  Npl   HC    120.002
   7    5   16  Car  Npl   HC    119.997
  15    5   16   HC  Npl   HC    120.001
   4    6    7  Ntr  Car  Car    120.001
   4    6    8  Ntr  Car  Car    120.001
   7    6    8  Car  Car  Car    119.998
   5    7    6  Npl  Car  Car    119.998
   5    7    9  Npl  Car  Car    120.001
   6    7    9  Car  Car  Car    120.001
   6    8   10  Car  Car  Car    119.998
   6    8   12  Car  Car   HC    120.002
  10    8   12  Car  Car   HC    120.000
   7    9   11  Car  Car  Car    120.001
   7    9   13  Car  Car   HC    119.998
  11    9   13  Car  Car   HC    120.002
   8   10   11  Car  Car  Car    120.001
   8   10   14  Car  Car   HC    119.998
  11   10   14  Car  Car   HC    120.001
   1   11    9   Cl  Car  Car    120.001
   1   11   10   Cl  Car  Car    119.999
   9   11   10  Car  Car  Car    120.001


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