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2-chloro-3-methoxy-aniline hydrochloride
2-chloro-3-methoxy-aniline hydrochloride ID: AN-35664
CAS:85893-87-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(OC)cccc1N.Cl	24820130
FORMULA: C7H9Cl2NO
MASS: 194.0585
EXACT MASS: 193.0061193
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.8831     0.0000 
   O   3    2.0000     3.6686     0.0000 
   N   4    2.0000     5.8675     3.4641     0.0000 
   C   5    1.7320     4.4870     1.0000     2.6457     0.0000 
   C   6    1.7320     5.5333     2.6457     1.0000     1.7320     0.0000 
   C   7    1.0000     4.5764     1.7320     1.7320     1.0000     1.0000 
   C   8    2.6457     5.3850     1.7320     3.0000     1.0000     2.0000 
   C   9    2.6458     6.2836     3.0000     1.7321     2.0000     1.0001 
   C  10    3.0000     6.2188     2.6458     2.6458     1.7321     1.7321 
   C  11    3.0000     3.9558     1.0000     4.3589     1.7320     3.4641 
   H  12    3.1407     5.4882     1.8396     3.6200     1.4158     2.6200 
   H  13    3.1408     6.8634     3.6200     1.8397     2.6200     1.4158 
   H  14    3.6200     6.7671     3.1408     3.1408     2.2901     2.2901 
   H  15    2.6200     6.4847     4.0130     0.6201     3.1408     1.4158 
   H  16    1.7732     5.5278     3.5191     0.6200     2.8292     1.4158 
   H  17    3.0634     3.3976     1.1766     4.6402     2.1114     3.8121 
   H  18    3.6200     4.2439     1.6200     4.9340     2.2901     4.0130 
   H  19    3.0634     4.5301     1.1766     4.1517     1.5200     3.1995 
   H  20    2.9729     1.0000     2.6867     4.9723     3.4873     4.5732 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7321     1.7321     0.0000 
   C  10    2.0000     1.0001     1.0000     0.0000 
   C  11    2.6457     2.0000     3.6056     3.0000     0.0000 
   H  12    2.2901     0.6200     2.2901     1.4158     1.7732     0.0000 
   H  13    2.2901     2.2901     0.6200     1.4158     4.2100     2.8059 
   H  14    2.6200     1.4158     1.4158     0.6200     3.3533     1.6200 
   H  15    2.2901     3.3533     1.8397     2.8292     4.8708     3.9665 
   H  16    1.8397     3.3533     2.2901     3.1408     4.4726     3.9665 
   H  17    2.9083     2.5558     4.0751     3.5505     0.6200     2.3825 
   H  18    3.2380     2.3715     4.0601     3.3533     0.6200     2.0000 
   H  19    2.5121     1.4955     3.1879     2.4825     0.6200     1.1751 
   H  20    3.6016     4.3925     5.2960     5.2190     3.0673     4.5184 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    1.7320     3.2380     0.0000 
   H  16    2.4522     3.6739     1.0739     0.0000 
   H  17    4.6900     3.9391     5.1887     4.6766     0.0000 
   H  18    4.6468     3.6200     5.4271     5.0728     0.8768     0.0000 
   H  19    3.7711     2.7823     4.6147     4.3482     1.2400     0.8768 
   H  20    5.8819     5.7692     5.5923     4.6825     2.5581     3.4308 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    3.6113     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0778369481
  Cl   2   -0.1453996612
   O   3   -0.4935881648
   N   4   -0.3567422925
   C   5    0.1401139787
   C   6    0.0466954705
   C   7    0.1030288425
   C   8   -0.0183770515
   C   9   -0.0393918538
   C  10   -0.0564791823
   C  11    0.0788549153
   H  12    0.0654481594
   H  13    0.0636361623
   H  14    0.0619288946
   H  15    0.1423635014
   H  16    0.1423635014
   H  17    0.0659940223
   H  18    0.0659940223
   H  19    0.0659940223
   H  20    0.1453996612


BOND ANGLES
   5    3   11  Car   O3   C3    120.001
   6    4   15  Car  Npl   HC    119.997
   6    4   16  Car  Npl   HC    120.002
  15    4   16   HC  Npl   HC    120.001
   3    5    7   O3  Car  Car    120.001
   3    5    8   O3  Car  Car    119.999
   7    5    8  Car  Car  Car    120.001
   4    6    7  Npl  Car  Car    120.001
   4    6    9  Npl  Car  Car    119.998
   7    6    9  Car  Car  Car    120.001
   1    7    5   Cl  Car  Car    120.001
   1    7    6   Cl  Car  Car    119.999
   5    7    6  Car  Car  Car    120.001
   5    8   10  Car  Car  Car    120.001
   5    8   12  Car  Car   HC    120.001
  10    8   12  Car  Car   HC    119.998
   6    9   10  Car  Car  Car    119.998
   6    9   13  Car  Car   HC    120.000
  10    9   13  Car  Car   HC    120.002
   8   10    9  Car  Car  Car    119.998
   8   10   14  Car  Car   HC    120.000
   9   10   14  Car  Car   HC    120.002
   3   11   17   O3   C3   HC     90.000
   3   11   18   O3   C3   HC    179.974
   3   11   19   O3   C3   HC     90.000
  17   11   18   HC   C3   HC     90.000
  17   11   19   HC   C3   HC    179.974
  18   11   19   HC   C3   HC     90.000


TORSION ANGLES
  11    3    5    7    179.974
  11    3    5    8      0.026
   5    3   11   17    179.974
   5    3   11   18    180.000
   5    3   11   19      0.026
  15    4    6    7    179.974
  15    4    6    9      0.026
  16    4    6    7      0.026
  16    4    6    9    179.974
   3    5    7    1      0.026
   3    5    7    6    179.974
   8    5    7    1    179.974
   8    5    7    6      0.026
   3    5    8   10    179.974
   3    5    8   12      0.026
   7    5    8   10      0.026
   7    5    8   12    179.974
   4    6    7    1      0.026
   4    6    7    5    179.974
   9    6    7    1    179.974
   9    6    7    5      0.026
   4    6    9   10    179.974
   4    6    9   13      0.026
   7    6    9   10      0.026
   7    6    9   13    179.974
   5    8   10    9      0.026
   5    8   10   14    179.974
  12    8   10    9    179.974
  12    8   10   14      0.026
   6    9   10    8      0.026
   6    9   10   14    179.974
  13    9   10    8    179.974
  13    9   10   14      0.026