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3-methoxy-5-nitro-benzoic acid
3-methoxy-5-nitro-benzoic acid ID: AN-36693
CAS:78238-12-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O(c1cc(cc([N+](=O)[O-])c1)C(=O)O)C	5300212
FORMULA: C8H7NO5
MASS: 197.1449
EXACT MASS: 197.0324223
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.6055     0.0000 
   O   3    4.3589     1.7321     0.0000 
   O   4    3.6055     5.1962     4.5826     0.0000 
   O   5    4.3589     4.5826     3.4641     1.7320     0.0000 
   N   6    3.4641     4.3589     3.6055     1.0000     1.0000     0.0000 
   C   7    2.6457     1.7320     1.7321     3.4641     3.0000     2.6458 
   C   8    1.0000     3.0000     3.4641     3.0000     3.4641     2.6458 
   C   9    2.6458     3.4641     3.0000     1.7320     1.7320     1.0000 
   C  10    1.7320     2.0000     2.6458     3.6056     3.6055     3.0000 
   C  11    3.0000     2.6458     2.0000     2.6457     2.0000     1.7320 
   C  12    1.7320     3.6055     3.6056     2.0000     2.6458     1.7321 
   C  13    3.4641     1.0000     1.0001     4.3589     3.6056     3.4641 
   C  14    1.0000     4.5826     5.1962     3.4641     4.5826     3.6055 
   H  15    1.8397     1.7732     2.8292     4.2100     4.2100     3.6200 
   H  16    3.6200     2.8292     1.7732     2.8292     1.7732     1.8397 
   H  17    1.8396     4.2100     4.2101     1.7733     2.8292     1.8397 
   H  18    1.1766     4.5067     4.9156     2.8441     4.0019     3.0148 
   H  19    1.6200     5.1927     5.7415     3.5191     4.8212     3.8242 
   H  20    1.1766     4.7390     5.5323     4.0841     5.1724     4.2047 
   H  21    4.2100     0.6200     1.8397     5.7415     5.0104     4.8708 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.7321     1.7321     0.0000 
   C  10    1.0000     1.0000     2.0000     0.0000 
   C  11    1.0001     2.0000     1.0000     1.7321     0.0000 
   C  12    2.0000     1.0000     1.0001     1.7320     1.7321     0.0000 
   C  13    1.0000     2.6457     2.6458     1.7320     1.7321     3.0000 
   C  14    3.4641     1.7320     3.0000     2.6457     3.6056     2.0000 
   H  15    1.4157     1.4158     2.6200     0.6200     2.2901     2.2900 
   H  16    1.4158     2.6200     1.4158     2.2901     0.6200     2.2901 
   H  17    2.6200     1.4158     1.4158     2.2901     2.2901     0.6200 
   H  18    3.1995     1.5200     2.4825     2.5121     3.1879     1.4955 
   H  19    4.0130     2.2901     3.3533     3.2380     4.0601     2.3715 
   H  20    3.8121     2.1114     3.5505     2.9083     4.0751     2.5558 
   H  21    2.2901     3.6200     4.0131     2.6200     3.1408     4.2100 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3589     0.0000 
   H  15    1.8396     2.8292     0.0000 
   H  16    1.8397     4.2100     2.8059     0.0000 
   H  17    3.6200     1.7732     2.8059     2.8059     0.0000 
   H  18    4.1517     0.6200     2.8250     3.7711     1.1751     0.0000 
   H  19    4.9340     0.6200     3.4458     4.6468     2.0000     0.8768 
   H  20    4.6402     0.6200     2.9660     4.6900     2.3825     1.2400 
   H  21    1.4158     5.1927     2.3716     3.2380     4.8185     5.1259 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    5.8050     5.3313     0.0000 



ATOMIC CHARGES
   O   1   -0.4948676271
   O   2   -0.4771215084
   O   3   -0.2451260857
   O   4   -0.5760378559
   O   5    0.0414427514
   N   6    0.0797407769
   C   7    0.0686799380
   C   8    0.1273110347
   C   9    0.2774131627
   C  10   -0.0055545548
   C  11    0.0297713376
   C  12    0.0572442307
   C  13    0.3371330082
   C  14    0.0787907060
   H  15    0.0662203791
   H  16    0.0693422981
   H  17    0.0722303337
   H  18    0.0659931689
   H  19    0.0659931689
   H  20    0.0659931689
   H  21    0.2954081679


BOND ANGLES
   8    1   14  Car   O3   C3    120.001
  13    2   21   C2   O3   HO    120.001
   4    6    5   O-  Ntr   O2    120.001
   4    6    9   O-  Ntr  Car    120.001
   5    6    9   O2  Ntr  Car    119.999
  10    7   11  Car  Car  Car    120.001
  10    7   13  Car  Car   C2    120.001
  11    7   13  Car  Car   C2    119.998
   1    8   10   O3  Car  Car    120.001
   1    8   12   O3  Car  Car    119.999
  10    8   12  Car  Car  Car    120.001
   6    9   11  Ntr  Car  Car    120.001
   6    9   12  Ntr  Car  Car    120.001
  11    9   12  Car  Car  Car    119.998
   7   10    8  Car  Car  Car    120.001
   7   10   15  Car  Car   HC    119.998
   8   10   15  Car  Car   HC    120.002
   7   11    9  Car  Car  Car    119.998
   7   11   16  Car  Car   HC    120.000
   9   11   16  Car  Car   HC    120.002
   8   12    9  Car  Car  Car    120.001
   8   12   17  Car  Car   HC    120.001
   9   12   17  Car  Car   HC    119.998
   2   13    3   O3   C2   O2    120.001
   2   13    7   O3   C2  Car    120.001
   3   13    7   O2   C2  Car    119.998
   1   14   18   O3   C3   HC     90.000
   1   14   19   O3   C3   HC    179.974
   1   14   20   O3   C3   HC     90.000
  18   14   19   HC   C3   HC     90.000
  18   14   20   HC   C3   HC    179.974
  19   14   20   HC   C3   HC     90.000


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