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3-Aminomethylbenzoic acid
3-Aminomethylbenzoic acid ID: API-45653
CAS:2393-20-6
Supplier:APIchem

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SMILES:OC(=O)c1cc(CC)ccc1	ChemMol.com
FORMULA: C9H10O2
MASS: 150.1745
EXACT MASS: 150.0680796
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   C   3    3.4641     3.0000     0.0000 
   C   4    4.3589     3.6055     1.0000     0.0000 
   C   5    2.6458     2.0000     1.0000     1.7320     0.0000 
   C   6    3.6056     3.6055     1.0000     1.7320     1.7320     0.0000 
   C   7    1.7321     1.7320     1.7320     2.6457     1.0000     2.0000 
   C   8    5.1962     4.5826     1.7320     1.0000     2.6457     2.0000 
   C   9    3.0000     3.4641     1.7321     2.6458     2.0000     1.0001 
   C  10    2.0000     2.6458     2.0000     3.0000     1.7321     1.7321 
   C  11    1.0001     1.0000     2.6457     3.4641     1.7320     3.0000 
   H  12    4.0507     3.1102     1.0812     0.6200     1.4155     2.0294 
   H  13    4.8282     3.8982     1.5968     0.6200     2.1829     2.3451 
   H  14    2.8292     1.7732     1.4158     1.8397     0.6200     2.2900 
   H  15    4.2101     4.2100     1.4158     1.8396     2.2901     0.6200 
   H  16    5.5323     4.7390     2.1114     1.1766     2.9083     2.5558 
   H  17    5.7415     5.1927     2.2901     1.6200     3.2380     2.3715 
   H  18    4.9156     4.5067     1.5200     1.1766     2.5121     1.4955 
   H  19    3.3533     4.0130     2.2901     3.1408     2.6200     1.4158 
   H  20    1.7732     2.8292     2.6200     3.6200     2.2901     2.2901 
   H  21    0.6200     1.8397     4.0131     4.8708     3.1408     4.2101 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    1.7321     3.0000     0.0000 
   C  10    1.0001     3.6056     1.0000     0.0000 
   C  11    1.0000     4.3589     2.6458     1.7321     0.0000 
   H  12    2.4059     1.5967     2.8113     2.9561     3.1021     0.0000 
   H  13    3.1512     1.0812     3.2657     3.5889     3.8917     0.7971 
   H  14    1.4157     2.8292     2.6200     2.2901     1.8396     1.3414 
   H  15    2.6200     1.7732     1.4158     2.2901     3.6200     2.2859 
   H  16    3.8121     0.6200     3.5505     4.0751     4.6402     1.6343 
   H  17    4.0130     0.6200     3.3533     4.0601     4.9340     2.2128 
   H  18    3.1995     0.6200     2.4825     3.1879     4.1517     1.7880 
   H  19    2.2901     3.3533     0.6200     1.4158     3.1408     3.3699 
   H  20    1.4158     4.2100     1.4158     0.6200     1.8397     3.5650 
   H  21    2.2901     5.7415     3.6200     2.6200     1.4158     4.5177 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.1356     0.0000 
   H  15    2.3980     2.8059     0.0000 
   H  16    0.8923     2.9660     2.3825     0.0000 
   H  17    1.6309     3.4458     2.0000     0.8768     0.0000 
   H  18    1.5201     2.8250     1.1751     1.2400     0.8768     0.0000 
   H  19    3.7574     3.2400     1.6200     3.9391     3.6200     2.7823 
   H  20    4.2080     2.8059     2.8059     4.6900     4.6468     3.7711 
   H  21    5.3075     3.2380     4.8185     6.0474     6.3006     5.4888 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    3.9665     2.3716     0.0000 



ATOMIC CHARGES
   O   1   -0.4771243912
   O   2   -0.2451307048
   C   3   -0.0468408663
   C   4   -0.0305045181
   C   5   -0.0445980307
   C   6   -0.0585407167
   C   7    0.0590895371
   C   8   -0.0612650244
   C   9   -0.0607269839
   C  10   -0.0477563770
   C  11    0.3368102679
   H  12    0.0310510975
   H  13    0.0310510975
   H  14    0.0628350499
   H  15    0.0620291303
   H  16    0.0232874591
   H  17    0.0232874591
   H  18    0.0232874591
   H  19    0.0617868505
   H  20    0.0625640534
   H  21    0.2954081516


BOND ANGLES
  11    1   21   C2   O3   HO    119.998
   4    3    5   C3  Car  Car    120.001
   4    3    6   C3  Car  Car    119.999
   5    3    6  Car  Car  Car    120.001
   3    4    8  Car   C3   C3    120.001
   3    4   12  Car   C3   HC     79.995
   3    4   13  Car   C3   HC    160.002
   8    4   12   C3   C3   HC    160.004
   8    4   13   C3   C3   HC     79.997
  12    4   13   HC   C3   HC     80.007
   3    5    7  Car  Car  Car    120.001
   3    5   14  Car  Car   HC    120.002
   7    5   14  Car  Car   HC    119.998
   3    6    9  Car  Car  Car    120.001
   3    6   15  Car  Car   HC    120.001
   9    6   15  Car  Car   HC    119.998
   5    7   10  Car  Car  Car    120.001
   5    7   11  Car  Car   C2    120.001
  10    7   11  Car  Car   C2    119.998
   4    8   16   C3   C3   HC     90.000
   4    8   17   C3   C3   HC    179.974
   4    8   18   C3   C3   HC     90.000
  16    8   17   HC   C3   HC     90.000
  16    8   18   HC   C3   HC    179.974
  17    8   18   HC   C3   HC     90.000
   6    9   10  Car  Car  Car    119.998
   6    9   19  Car  Car   HC    120.000
  10    9   19  Car  Car   HC    120.002
   7   10    9  Car  Car  Car    119.998
   7   10   20  Car  Car   HC    120.000
   9   10   20  Car  Car   HC    120.002
   1   11    2   O3   C2   O2    120.001
   1   11    7   O3   C2  Car    119.998
   2   11    7   O2   C2  Car    120.001


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