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(4-chloro-3-nitro-phenyl)-phenyl-methanone
(4-chloro-3-nitro-phenyl)-phenyl-methanone ID: AN-40177
CAS:56107-02-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c([N+](=O)[O-])cc(C(=O)c2ccccc2)cc1	41743
FORMULA: C13H8ClNO3
MASS: 261.6605
EXACT MASS: 261.0192708
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    3.0000     3.4641     0.0000 
   O   4    1.7321     4.5826     1.7320     0.0000 
   N   5    2.0000     3.6055     1.0000     1.0000     0.0000 
   C   6    3.0000     1.7321     3.0000     3.4641     2.6458     0.0000 
   C   7    4.5826     1.7321     4.5826     5.1962     4.3589     1.7320 
   C   8    4.0000     1.0001     3.6056     4.3589     3.4641     1.0000 
   C   9    2.6458     2.0000     2.0000     2.6457     1.7320     1.0001 
   C  10    2.6457     2.6458     3.6055     3.6056     3.0000     1.0000 
   C  11    1.7321     3.0000     1.7320     1.7320     1.0000     1.7321 
   C  12    1.7320     3.4641     3.4641     3.0000     2.6458     1.7320 
   C  13    1.0000     3.6056     2.6458     2.0000     1.7321     2.0000 
   C  14    4.3589     2.6458     5.0000     5.2915     4.5826     2.0000 
   C  15    5.5678     2.0000     5.2915     6.0828     5.1962     2.6457 
   C  16    5.1962     3.4642     6.0000     6.2450     5.5678     3.0000 
   C  17    6.2450     3.0000     6.2450     6.9282     6.0828     3.4641 
   C  18    6.0828     3.6056     6.5575     7.0000     6.2450     3.6056 
   H  19    3.1408     1.7732     1.7732     2.8292     1.8397     1.4158 
   H  20    3.1407     2.8292     4.2100     4.2100     3.6200     1.4157 
   H  21    1.8396     4.0130     4.0130     3.3533     3.1408     2.2900 
   H  22    3.7979     2.8292     4.7206     4.8399     4.2029     1.7732 
   H  23    5.8193     1.7733     5.2100     6.1648     5.2330     2.8292 
   H  24    5.2330     4.0131     6.3328     6.4222     5.8193     3.3533 
   H  25    6.8428     3.3533     6.7055     7.4716     6.6018     4.0130 
   H  26    6.6018     4.2101     7.1725     7.5792     6.8429     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.6458     1.7321     0.0000 
   C  10    2.0000     1.7320     1.7321     0.0000 
   C  11    3.4641     2.6458     1.0000     2.0000     0.0000 
   C  12    3.0000     2.6457     2.0000     1.0000     1.7321     0.0000 
   C  13    3.6055     3.0000     1.7321     1.7320     1.0001     1.0000 
   C  14    1.0000     1.7320     3.0000     1.7320     3.6056     2.6457 
   C  15    1.0000     1.7320     3.4641     3.0000     4.3589     4.0000 
   C  16    1.7321     2.6458     4.0001     2.6458     4.5827     3.4641 
   C  17    1.7320     2.6457     4.3589     3.6055     5.1962     4.5826 
   C  18    2.0000     3.0000     4.5827     3.4641     5.2916     4.3589 
   H  19    2.8292     1.8397     0.6200     2.2901     1.4158     2.6200 
   H  20    1.7732     1.8396     2.2901     0.6200     2.6200     1.4158 
   H  21    3.3533     3.1407     2.6200     1.4158     2.2901     0.6200 
   H  22    1.4158     1.8396     2.7431     1.2346     3.2069     2.0699 
   H  23    1.4158     1.8397     3.5192     3.3533     4.4727     4.3433 
   H  24    2.2901     3.1408     4.3434     2.8292     4.8213     3.5192 
   H  25    2.2901     3.1407     4.8708     4.2100     5.7415     5.1927 
   H  26    2.6200     3.6200     5.1928     4.0130     5.8809     4.8708 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    4.5826     1.7320     0.0000 
   C  16    4.3589     1.0001     2.0000     0.0000 
   C  17    5.2915     2.0000     1.0000     1.7321     0.0000 
   C  18    5.1962     1.7321     1.7321     1.0000     1.0001     0.0000 
   H  19    2.2901     3.3533     3.5192     4.3434     4.4726     4.8213 
   H  20    2.2900     1.2347     2.7431     2.0699     3.2069     2.9436 
   H  21    1.4157     2.8292     4.3433     3.5192     4.8212     4.4727 
   H  22    2.9435     0.6200     2.2901     1.4158     2.6200     2.2901 
   H  23    4.8212     2.2900     0.6200     2.6200     1.4157     2.2901 
   H  24    4.4726     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  25    5.8808     2.6200     1.4158     2.2901     0.6200     1.4158 
   H  26    5.7415     2.2901     2.2901     1.4158     1.4158     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    3.2400     1.6200     0.0000 
   H  22    3.1864     0.6582     2.2146     0.0000 
   H  23    3.4641     3.1864     4.7431     2.8059     0.0000 
   H  24    4.7432     2.2146     3.4641     1.6200     3.2400     0.0000 
   H  25    4.9340     3.8242     5.4400     3.2400     1.6199     2.8059 
   H  26    5.4400     3.4641     4.9340     2.8059     2.8059     1.6200 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    1.6200     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0765206205
   O   2   -0.2866511785
   O   3   -0.5760011377
   O   4    0.0414888409
   N   5    0.0811401488
   C   6    0.0287504085
   C   7    0.0222581132
   C   8    0.1933510105
   C   9    0.0279122075
   C  10   -0.0491141307
   C  11    0.2919216403
   C  12   -0.0361179384
   C  13    0.1178453524
   C  14   -0.0509188903
   C  15   -0.0509188903
   C  16   -0.0610863660
   C  17   -0.0610863660
   C  18   -0.0617201699
   H  19    0.0692826760
   H  20    0.0625089214
   H  21    0.0634426968
   H  22    0.0624602621
   H  23    0.0624602621
   H  24    0.0617772765
   H  25    0.0617772765
   H  26    0.0617585949


BOND ANGLES
   3    5    4   O-  Ntr   O2    120.001
   3    5   11   O-  Ntr  Car    119.999
   4    5   11   O2  Ntr  Car    120.001
   8    6    9   C2  Car  Car    119.998
   8    6   10   C2  Car  Car    120.001
   9    6   10  Car  Car  Car    120.001
   8    7   14   C2  Car  Car    119.999
   8    7   15   C2  Car  Car    120.001
  14    7   15  Car  Car  Car    120.001
   2    8    6   O2   C2  Car    119.998
   2    8    7   O2   C2  Car    120.001
   6    8    7  Car   C2  Car    120.001
   6    9   11  Car  Car  Car    119.998
   6    9   19  Car  Car   HC    120.000
  11    9   19  Car  Car   HC    120.002
   6   10   12  Car  Car  Car    120.001
   6   10   20  Car  Car   HC    119.998
  12   10   20  Car  Car   HC    120.002
   5   11    9  Ntr  Car  Car    120.001
   5   11   13  Ntr  Car  Car    120.001
   9   11   13  Car  Car  Car    119.998
  10   12   13  Car  Car  Car    120.001
  10   12   21  Car  Car   HC    120.002
  13   12   21  Car  Car   HC    119.998
   1   13   11   Cl  Car  Car    119.998
   1   13   12   Cl  Car  Car    120.001
  11   13   12  Car  Car  Car    120.001
   7   14   16  Car  Car  Car    120.001
   7   14   22  Car  Car   HC    120.001
  16   14   22  Car  Car   HC    119.998
   7   15   17  Car  Car  Car    120.001
   7   15   23  Car  Car   HC    120.002
  17   15   23  Car  Car   HC    119.998
  14   16   18  Car  Car  Car    119.998
  14   16   24  Car  Car   HC    120.000
  18   16   24  Car  Car   HC    120.002
  15   17   18  Car  Car  Car    120.001
  15   17   25  Car  Car   HC    120.001
  18   17   25  Car  Car   HC    119.998
  16   18   17  Car  Car  Car    119.998
  16   18   26  Car  Car   HC    120.002
  17   18   26  Car  Car   HC    120.000


TORSION ANGLES
   3    5   11    9      0.026
   3    5   11   13    179.974
   4    5   11    9    179.974
   4    5   11   13      0.026
   9    6    8    2      0.026
   9    6    8    7    179.974
  10    6    8    2    179.974
  10    6    8    7      0.026
   8    6    9   11    179.974
   8    6    9   19      0.026
  10    6    9   11      0.026
  10    6    9   19    179.974
   8    6   10   12    179.974
   8    6   10   20      0.026
   9    6   10   12      0.026
   9    6   10   20    179.974
  14    7    8    2    179.974
  14    7    8    6      0.026
  15    7    8    2      0.026
  15    7    8    6    179.974
   8    7   14   16    179.974
   8    7   14   22      0.026
  15    7   14   16      0.026
  15    7   14   22    179.974
   8    7   15   17    179.974
   8    7   15   23      0.026
  14    7   15   17      0.026
  14    7   15   23    179.974
   6    9   11    5    179.974
   6    9   11   13      0.026
  19    9   11    5      0.026
  19    9   11   13    179.974
   6   10   12   13      0.026
   6   10   12   21    179.974
  20   10   12   13    179.974
  20   10   12   21      0.026
   5   11   13    1      0.026
   5   11   13   12    179.974
   9   11   13    1    179.974
   9   11   13   12      0.026
  10   12   13    1    179.974
  10   12   13   11      0.026
  21   12   13    1      0.026
  21   12   13   11    179.974
   7   14   16   18      0.026
   7   14   16   24    179.974
  22   14   16   18    179.974
  22   14   16   24      0.026
   7   15   17   18      0.026
   7   15   17   25    179.974
  23   15   17   18    179.974
  23   15   17   25      0.026
  14   16   18   17      0.026
  14   16   18   26    179.974
  24   16   18   17    179.974
  24   16   18   26      0.026
  15   17   18   16      0.026
  15   17   18   26    179.974
  25   17   18   16    179.974
  25   17   18   26      0.026