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2,4-dimethyl-6-nitro-aniline
2,4-dimethyl-6-nitro-aniline ID: AN-12064
CAS:1635-84-3
Supplier:AN PharmaTech Co Ltd

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SMILES:[O-][N+](=O)c1c(N)c(cc(c1)C)C	74219
FORMULA: C8H10N2O2
MASS: 166.1772
EXACT MASS: 166.0742276
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    3.0000     1.7321     0.0000 
   N   4    1.0000     1.0000     2.0000     0.0000 
   C   5    3.4641     3.0000     1.7320     2.6458     0.0000 
   C   6    2.6458     2.0000     1.0000     1.7321     1.0000     0.0000 
   C   7    3.0000     3.4641     3.0000     2.6458     1.7320     2.0000 
   C   8    1.7320     1.7320     1.7321     1.0000     1.7321     1.0001 
   C   9    3.6055     3.6056     2.6457     3.0000     1.0000     1.7320 
   C  10    2.0000     2.6457     2.6458     1.7320     2.0000     1.7321 
   C  11    4.3589     3.6055     2.0000     3.4641     1.0000     1.7320 
   C  12    3.6056     4.3589     4.0000     3.4641     2.6457     3.0000 
   H  13    4.2100     4.2100     3.1407     3.6200     1.4158     2.2900 
   H  14    1.7732     2.8292     3.1408     1.8397     2.6200     2.2901 
   H  15    4.6402     4.0750     2.5557     3.8121     1.1766     2.1114 
   H  16    4.9340     4.0602     2.3716     4.0131     1.6200     2.2901 
   H  17    4.1517     3.1879     1.4955     3.1995     1.1766     1.5200 
   H  18    3.1879     4.1517     4.0478     3.1995     2.9083     3.0634 
   H  19    4.0601     4.9340     4.6200     4.0131     3.2380     3.6200 
   H  20    4.0751     4.6403     4.0478     3.8121     2.5121     3.0634 
   H  21    3.6200     2.2901     0.6200     2.6200     1.8397     1.4158 
   H  22    2.7430     1.2347     0.6201     1.7732     2.2901     1.4158 

              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     2.0000     0.0000 
   C  10    1.0001     1.0000     1.7321     0.0000 
   C  11    2.6457     2.6458     1.7320     3.0000     0.0000 
   C  12    1.0000     2.6458     1.7320     1.7321     3.4641     0.0000 
   H  13    1.4157     2.6200     0.6200     2.2901     1.8397     1.8396 
   H  14    1.4158     1.4158     2.2901     0.6200     3.6200     1.8397 
   H  15    2.5121     2.9083     1.5200     3.0634     0.6200     3.1995 
   H  16    3.2380     3.2380     2.2901     3.6201     0.6201     4.0130 
   H  17    2.9083     2.5121     2.1114     3.0634     0.6200     3.8121 
   H  18    1.1766     2.5121     2.1114     1.5201     3.8121     0.6200 
   H  19    1.6200     3.2380     2.2901     2.2901     4.0130     0.6200 
   H  20    1.1766     2.9083     1.5200     2.1115     3.1995     0.6200 
   H  21    3.3533     2.2901     2.8292     3.1408     1.7732     4.3433 
   H  22    3.3533     1.8397     3.1408     2.8292     2.6200     4.3433 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.4245     3.6727     0.0000 
   H  16    2.2901     4.2400     0.8768     0.0000 
   H  17    2.3470     3.6727     1.2399     0.8769     0.0000 
   H  18    2.3470     1.4245     3.6267     4.3935     4.0840     0.0000 
   H  19    2.2900     2.2901     3.6980     4.5380     4.3934     0.8768 
   H  20    1.4244     2.3470     2.8441     3.6980     3.6267     1.2400 
   H  21    3.2380     3.6739     2.3825     2.0000     1.1752     4.4626 
   H  22    3.6739     3.2380     3.1721     2.9789     2.1060     4.3108 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    4.9591     4.3108     0.0000 
   H  22    4.9592     4.4626     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.5759891012
   O   2    0.0415039461
   N   3   -0.3525340144
   N   4    0.0815314720
   C   5   -0.0229431808
   C   6    0.1057112917
   C   7   -0.0436746891
   C   8    0.2940060244
   C   9   -0.0537536321
   C  10    0.0204266723
   C  11   -0.0377428688
   C  12   -0.0394870393
   H  13    0.0623446277
   H  14    0.0688490616
   H  15    0.0278136392
   H  16    0.0278136392
   H  17    0.0278136392
   H  18    0.0277560201
   H  19    0.0277560201
   H  20    0.0277560201
   H  21    0.1425212261
   H  22    0.1425212261


BOND ANGLES
   6    3   21  Car  Npl   HC    120.002
   6    3   22  Car  Npl   HC    119.997
  21    3   22   HC  Npl   HC    120.001
   1    4    2   O-  Ntr   O2    120.001
   1    4    8   O-  Ntr  Car    119.999
   2    4    8   O2  Ntr  Car    120.001
   6    5    9  Car  Car  Car    120.001
   6    5   11  Car  Car   C3    119.999
   9    5   11  Car  Car   C3    120.001
   3    6    5  Npl  Car  Car    120.001
   3    6    8  Npl  Car  Car    119.998
   5    6    8  Car  Car  Car    120.001
   9    7   10  Car  Car  Car    120.001
   9    7   12  Car  Car   C3    120.001
  10    7   12  Car  Car   C3    119.998
   4    8    6  Ntr  Car  Car    120.001
   4    8   10  Ntr  Car  Car    120.001
   6    8   10  Car  Car  Car    119.998
   5    9    7  Car  Car  Car    120.001
   5    9   13  Car  Car   HC    120.002
   7    9   13  Car  Car   HC    119.998
   7   10    8  Car  Car  Car    119.998
   7   10   14  Car  Car   HC    120.000
   8   10   14  Car  Car   HC    120.002
   5   11   15  Car   C3   HC     90.001
   5   11   16  Car   C3   HC    179.974
   5   11   17  Car   C3   HC     89.999
  15   11   16   HC   C3   HC     89.995
  15   11   17   HC   C3   HC    179.974
  16   11   17   HC   C3   HC     90.005
   7   12   18  Car   C3   HC     90.000
   7   12   19  Car   C3   HC    179.974
   7   12   20  Car   C3   HC     90.000
  18   12   19   HC   C3   HC     90.000
  18   12   20   HC   C3   HC    179.974
  19   12   20   HC   C3   HC     90.000


TORSION ANGLES
  21    3    6    5      0.026
  21    3    6    8    179.974
  22    3    6    5    179.974
  22    3    6    8      0.026
   1    4    8    6    179.974
   1    4    8   10      0.026
   2    4    8    6      0.026
   2    4    8   10    179.974
   9    5    6    3    179.974
   9    5    6    8      0.026
  11    5    6    3      0.026
  11    5    6    8    179.974
   6    5    9    7      0.026
   6    5    9   13    179.974
  11    5    9    7    179.974
  11    5    9   13      0.026
   6    5   11   15    179.974
   6    5   11   16    179.974
   6    5   11   17      0.026
   9    5   11   15      0.026
   9    5   11   16      0.026
   9    5   11   17    179.974
   3    6    8    4      0.026
   3    6    8   10    179.974
   5    6    8    4    179.974
   5    6    8   10      0.026
  10    7    9    5      0.026
  10    7    9   13    179.974
  12    7    9    5    179.974
  12    7    9   13      0.026
   9    7   10    8      0.026
   9    7   10   14    179.974
  12    7   10    8    179.974
  12    7   10   14      0.026
   9    7   12   18    179.974
   9    7   12   19    180.000
   9    7   12   20      0.026
  10    7   12   18      0.026
  10    7   12   19    180.000
  10    7   12   20    179.974
   4    8   10    7    179.974
   4    8   10   14      0.026
   6    8   10    7      0.026
   6    8   10   14    179.974