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1-nitro-2-phenyl-benzene
1-nitro-2-phenyl-benzene ID: AN-42332
CAS:86-00-0
Supplier:AN PharmaTech Co Ltd

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SMILES:[O-][N+](=O)c1c(c2ccccc2)cccc1	6829
FORMULA: C12H9NO2
MASS: 199.2054
EXACT MASS: 199.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    1.0000     1.0000     0.0000 
   C   4    2.6458     2.0000     1.7321     0.0000 
   C   5    3.0000     1.7321     2.0000     1.0000     0.0000 
   C   6    1.7320     1.7320     1.0000     1.0001     1.7321     0.0000 
   C   7    3.4641     3.0000     2.6458     1.0000     1.7320     1.7321 
   C   8    2.6457     1.0000     1.7320     1.7321     1.0001     2.0000 
   C   9    4.0000     2.6458     3.0000     1.7320     1.0000     2.6458 
   C  10    2.0000     2.6457     1.7320     1.7321     2.6458     1.0000 
   C  11    3.6055     3.6056     3.0000     1.7320     2.6457     2.0000 
   C  12    3.0000     3.4641     2.6458     2.0000     3.0000     1.7321 
   C  13    3.4641     1.7320     2.6457     2.6458     1.7321     3.0000 
   C  14    4.5826     3.0000     3.6056     2.6457     1.7320     3.4641 
   C  15    4.3589     2.6458     3.4641     3.0000     2.0000     3.6056 
   H  16    4.0130     3.3533     3.1408     1.4157     1.8396     2.2901 
   H  17    2.0699     0.3800     1.2347     1.8397     1.4158     1.7732 
   H  18    4.3433     3.1408     3.3533     1.8396     1.4157     2.8292 
   H  19    1.7732     2.8292     1.8397     2.2901     3.1408     1.4158 
   H  20    4.2100     4.2100     3.6200     2.2900     3.1407     2.6200 
   H  21    3.3533     4.0131     3.1408     2.6200     3.6200     2.2901 
   H  22    3.5191     1.8397     2.8292     3.1408     2.2901     3.3533 
   H  23    5.1927     3.6200     4.2100     3.1407     2.2900     4.0130 
   H  24    4.8708     3.1408     4.0131     3.6200     2.6200     4.2101 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    2.0000     1.7321     0.0000 
   C  10    2.0000     3.0000     3.4641     0.0000 
   C  11    1.0000     3.4641     3.0000     1.7321     0.0000 
   C  12    1.7320     3.6056     3.6055     1.0001     1.0000     0.0000 
   C  13    3.4641     1.0000     2.0000     4.0000     4.3589     4.5826 
   C  14    3.0000     2.0000     1.0000     4.3589     4.0000     4.5826 
   C  15    3.6055     1.7321     1.7320     4.5826     4.5826     5.0000 
   H  16    0.6200     2.8292     1.7732     2.6200     1.4158     2.2900 
   H  17    2.8292     0.6200     2.2901     2.7431     3.5192     3.4849 
   H  18    1.7732     2.2901     0.6200     3.5192     2.7431     3.4849 
   H  19    2.6200     3.3533     4.0130     0.6200     2.2901     1.4158 
   H  20    1.4158     4.0130     3.3533     2.2901     0.6200     1.4157 
   H  21    2.2901     4.2101     4.2100     1.4158     1.4158     0.6200 
   H  22    4.0130     1.4158     2.6200     4.3433     4.8708     5.0104 
   H  23    3.3533     2.6200     1.4158     4.8708     4.3433     5.0104 
   H  24    4.2100     2.2901     2.2901     5.1927     5.1927     5.6200 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    1.0001     1.0000     0.0000 
   H  16    3.5192     2.7431     3.4849     0.0000 
   H  17    1.4158     2.6200     2.2901     3.1269     0.0000 
   H  18    2.6200     1.4158     2.2900     1.3800     2.8059     0.0000 
   H  19    4.3433     4.8708     5.0104     3.2400     3.0000     4.1077 
   H  20    4.8708     4.3433     5.0104     1.6200     4.1077     3.0000 
   H  21    5.1927     5.1927     5.6200     2.8059     4.0601     4.0601 
   H  22    0.6200     2.2901     1.4158     4.1077     1.6200     3.2400 
   H  23    2.2901     0.6200     1.4157     3.0000     3.2400     1.6200 
   H  24    1.4158     1.4158     0.6200     4.0601     2.8059     2.8059 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    1.6200     1.6199     0.0000 
   H  22    4.6200     5.4053     5.6083     0.0000 
   H  23    5.4053     4.6200     5.6083     2.8059     0.0000 
   H  24    5.6083     5.6083     6.2400     1.6200     1.6199     0.0000 




ATOMIC CHARGES
   O   1   -0.5760235411
   O   2    0.0414607170
   N   3    0.0802283005
   C   4    0.0592004670
   C   5   -0.0114080878
   C   6    0.2807617054
   C   7   -0.0475417357
   C   8   -0.0538173040
   C   9   -0.0538173040
   C  10    0.0162201681
   C  11   -0.0607664357
   C  12   -0.0553111748
   C  13   -0.0611814301
   C  14   -0.0611814301
   C  15   -0.0617225712
   H  16    0.0625740143
   H  17    0.0623643569
   H  18    0.0623643569
   H  19    0.0685372679
   H  20    0.0617812696
   H  21    0.0619676275
   H  22    0.0617760890
   H  23    0.0617760890
   H  24    0.0617585856


BOND ANGLES
   1    3    2   O-  Ntr   O2    120.001
   1    3    6   O-  Ntr  Car    119.999
   2    3    6   O2  Ntr  Car    120.001
   5    4    6  Car  Car  Car    119.998
   5    4    7  Car  Car  Car    120.001
   6    4    7  Car  Car  Car    120.001
   4    5    8  Car  Car  Car    119.998
   4    5    9  Car  Car  Car    120.001
   8    5    9  Car  Car  Car    120.001
   3    6    4  Ntr  Car  Car    120.001
   3    6   10  Ntr  Car  Car    120.001
   4    6   10  Car  Car  Car    119.998
   4    7   11  Car  Car  Car    120.001
   4    7   16  Car  Car   HC    119.998
  11    7   16  Car  Car   HC    120.002
   5    8   13  Car  Car  Car    119.998
   5    8   17  Car  Car   HC    120.000
  13    8   17  Car  Car   HC    120.002
   5    9   14  Car  Car  Car    120.001
   5    9   18  Car  Car   HC    119.998
  14    9   18  Car  Car   HC    120.002
   6   10   12  Car  Car  Car    119.998
   6   10   19  Car  Car   HC    120.002
  12   10   19  Car  Car   HC    120.000
   7   11   12  Car  Car  Car    120.001
   7   11   20  Car  Car   HC    120.002
  12   11   20  Car  Car   HC    119.998
  10   12   11  Car  Car  Car    120.001
  10   12   21  Car  Car   HC    119.998
  11   12   21  Car  Car   HC    120.001
   8   13   15  Car  Car  Car    119.998
   8   13   22  Car  Car   HC    120.002
  15   13   22  Car  Car   HC    120.000
   9   14   15  Car  Car  Car    120.001
   9   14   23  Car  Car   HC    120.002
  15   14   23  Car  Car   HC    119.998
  13   15   14  Car  Car  Car    120.001
  13   15   24  Car  Car   HC    119.998
  14   15   24  Car  Car   HC    120.001


TORSION ANGLES
   1    3    6    4    179.974
   1    3    6   10      0.026
   2    3    6    4      0.026
   2    3    6   10    179.974
   6    4    5    8      0.026
   6    4    5    9    179.974
   7    4    5    8    179.974
   7    4    5    9      0.026
   5    4    6    3      0.026
   5    4    6   10    179.974
   7    4    6    3    179.974
   7    4    6   10      0.026
   5    4    7   11    179.974
   5    4    7   16      0.026
   6    4    7   11      0.026
   6    4    7   16    179.974
   4    5    8   13    179.974
   4    5    8   17      0.026
   9    5    8   13      0.026
   9    5    8   17    179.974
   4    5    9   14    179.974
   4    5    9   18      0.026
   8    5    9   14      0.026
   8    5    9   18    179.974
   3    6   10   12    179.974
   3    6   10   19      0.026
   4    6   10   12      0.026
   4    6   10   19    179.974
   4    7   11   12      0.026
   4    7   11   20    179.974
  16    7   11   12    179.974
  16    7   11   20      0.026
   5    8   13   15      0.026
   5    8   13   22    179.974
  17    8   13   15    179.974
  17    8   13   22      0.026
   5    9   14   15      0.026
   5    9   14   23    179.974
  18    9   14   15    179.974
  18    9   14   23      0.026
   6   10   12   11      0.026
   6   10   12   21    179.974
  19   10   12   11    179.974
  19   10   12   21      0.026
   7   11   12   10      0.026
   7   11   12   21    179.974
  20   11   12   10    179.974
  20   11   12   21      0.026
   8   13   15   14      0.026
   8   13   15   24    179.974
  22   13   15   14    179.974
  22   13   15   24      0.026
   9   14   15   13      0.026
   9   14   15   24    179.974
  23   14   15   13    179.974
  23   14   15   24      0.026