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4-Hydroxy-3-nitrobiphenyl
4-Hydroxy-3-nitrobiphenyl ID: API-42761
CAS:885-82-5
Supplier:APIchem

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SMILES:Oc1c([N+](=O)[O-])cc(c2ccccc2)cc1	ChemMol.com
FORMULA: C12H9NO3
MASS: 215.2048
EXACT MASS: 215.0582432
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7321     1.7320     0.0000 
   N   4    2.0000     1.0000     1.0000     0.0000 
   C   5    3.0000     3.0000     3.4641     2.6457     0.0000 
   C   6    4.0000     3.6055     4.3589     3.4641     1.0000     0.0000 
   C   7    2.6458     2.0000     2.6457     1.7320     1.0000     1.7320 
   C   8    2.6458     3.6055     3.6055     3.0000     1.0000     1.7320 
   C   9    1.7321     1.7320     1.7320     1.0000     1.7320     2.6457 
   C  10    1.0001     2.6457     2.0000     1.7320     2.0000     2.9999 
   C  11    1.7321     3.4641     3.0000     2.6457     1.7320     2.6457 
   C  12    4.5826     3.4641     4.5826     3.6056     1.7321     1.0001 
   C  13    4.5826     4.5826     5.1961     4.3589     1.7320     1.0000 
   C  14    5.5678     4.3589     5.5677     4.5826     2.6458     1.7321 
   C  15    5.5678     5.2915     6.0828     5.1962     2.6458     1.7321 
   C  16    6.0000     5.1962     6.2450     5.2915     3.0000     2.0000 
   H  17    3.1409     1.7733     2.8292     1.8397     1.4158     1.8397 
   H  18    3.1408     4.2100     4.2100     3.6200     1.4158     1.8396 
   H  19    1.8397     4.0130     3.3533     3.1408     2.2901     3.1408 
   H  20    4.4187     2.9436     4.2029     3.2069     1.8397     1.4158 
   H  21    4.4187     4.8212     5.2330     4.4726     1.8397     1.4158 
   H  22    5.9770     4.4726     5.8193     4.8212     3.1408     2.2901 
   H  23    5.9770     5.8809     6.6018     5.7415     3.1408     2.2901 
   H  24    6.6200     5.7415     6.8428     5.8808     3.6200     2.6200 
   H  25    0.6200     3.6200     2.2901     2.6200     3.3533     4.3433 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    1.7320     1.7320     1.0000     0.0000 
   C  11    2.0000     1.0000     1.7320     1.0000     0.0000 
   C  12    2.0000     2.6458     3.0000     3.6055     3.4641     0.0000 
   C  13    2.6457     2.0000     3.4641     3.6055     2.9999     1.7321 
   C  14    3.0000     3.4641     4.0000     4.5826     4.3589     1.0000 
   C  15    3.4641     3.0000     4.3589     4.5826     4.0000     2.0000 
   C  16    3.6056     3.6055     4.5826     5.0000     4.5826     1.7320 
   H  17    0.6201     2.2901     1.4158     2.2901     2.6200     1.7732 
   H  18    2.2901     0.6200     2.6200     2.2901     1.4158     2.8292 
   H  19    2.6200     1.4158     2.2901     1.4158     0.6201     4.0131 
   H  20    1.7733     2.8292     2.7431     3.4849     3.5191     0.6200 
   H  21    2.8292     1.7732     3.5191     3.4849     2.7430     2.2901 
   H  22    3.3533     4.0130     4.3433     5.0104     4.8707     1.4157 
   H  23    4.0131     3.3533     4.8708     5.0104     4.3433     2.6200 
   H  24    4.2100     4.2100     5.1927     5.6199     5.1927     2.2900 
   H  25    3.1408     2.8292     2.2901     1.4158     1.8397     5.0105 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   C  15    1.0001     1.7320     0.0000 
   C  16    1.7321     1.0000     1.0000     0.0000 
   H  17    2.8292     2.7430     3.5191     3.4849     0.0000 
   H  18    1.7732     3.5191     2.7431     3.4849     2.8059     0.0000 
   H  19    3.3533     4.8708     4.3434     5.0105     3.2401     1.6200 
   H  20    2.2901     1.4158     2.6200     2.2901     1.3800     3.1269 
   H  21    0.6200     2.6200     1.4158     2.2901     3.1269     1.3800 
   H  22    2.6200     0.6200     2.2900     1.4158     2.9999     4.1077 
   H  23    1.4158     2.2901     0.6200     1.4158     4.1077     3.0000 
   H  24    2.2901     1.4158     1.4157     0.6200     4.0600     4.0601 
   H  25    4.8212     5.9770     5.8193     6.3328     3.6740     3.2380 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.1078     0.0000 
   H  21    3.0000     2.8059     0.0000 
   H  22    5.4053     1.6199     3.2400     0.0000 
   H  23    4.6201     3.2400     1.6200     2.8059     0.0000 
   H  24    5.6083     2.8059     2.8059     1.6200     1.6199     0.0000 
   H  25    1.7320     4.9004     4.5826     6.4201     6.1810     6.9507 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   O   1   -0.5012632423
   O   2   -0.5759402570
   O   3    0.0415652581
   N   4    0.0834279370
   C   5   -0.0112354044
   C   6   -0.0176697468
   C   7    0.0270896016
   C   8   -0.0501494326
   C   9    0.3145603707
   C  10    0.1947415295
   C  11   -0.0127858102
   C  12   -0.0540274576
   C  13   -0.0540274576
   C  14   -0.0611841026
   C  15   -0.0611841026
   C  16   -0.0617225924
   H  17    0.0692610954
   H  18    0.0624799441
   H  19    0.0656374124
   H  20    0.0623617137
   H  21    0.0623617137
   H  22    0.0617760786
   H  23    0.0617760786
   H  24    0.0617585856
   H  25    0.2923922872


BOND ANGLES
  10    1   25  Car   O3   HO    120.000
   2    4    3   O-  Ntr   O2    119.999
   2    4    9   O-  Ntr  Car    120.001
   3    4    9   O2  Ntr  Car    120.001
   6    5    7  Car  Car  Car    120.001
   6    5    8  Car  Car  Car    119.999
   7    5    8  Car  Car  Car    120.001
   5    6   12  Car  Car  Car    120.001
   5    6   13  Car  Car  Car    120.001
  12    6   13  Car  Car  Car    119.998
   5    7    9  Car  Car  Car    120.001
   5    7   17  Car  Car   HC    119.997
   9    7   17  Car  Car   HC    120.002
   5    8   11  Car  Car  Car    119.999
   5    8   18  Car  Car   HC    120.001
  11    8   18  Car  Car   HC    120.001
   4    9    7  Ntr  Car  Car    120.001
   4    9   10  Ntr  Car  Car    120.001
   7    9   10  Car  Car  Car    119.999
   1   10    9   O3  Car  Car    120.001
   1   10   11   O3  Car  Car    119.998
   9   10   11  Car  Car  Car    120.001
   8   11   10  Car  Car  Car    120.001
   8   11   19  Car  Car   HC    120.002
  10   11   19  Car  Car   HC    119.997
   6   12   14  Car  Car  Car    120.001
   6   12   20  Car  Car   HC    119.998
  14   12   20  Car  Car   HC    120.001
   6   13   15  Car  Car  Car    119.998
   6   13   21  Car  Car   HC    120.002
  15   13   21  Car  Car   HC    120.000
  12   14   16  Car  Car  Car    120.001
  12   14   22  Car  Car   HC    119.998
  16   14   22  Car  Car   HC    120.002
  13   15   16  Car  Car  Car    120.001
  13   15   23  Car  Car   HC    119.998
  16   15   23  Car  Car   HC    120.001
  14   16   15  Car  Car  Car    120.001
  14   16   24  Car  Car   HC    120.002
  15   16   24  Car  Car   HC    119.998


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