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(4-Aminophenoxy)acetic acid
(4-Aminophenoxy)acetic acid ID: API-45499
CAS:2298-36-4
Supplier:APIchem

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SMILES:O(c1ccc(N)cc1)CC(=O)O	ChemMol.com
FORMULA: C8H9NO3
MASS: 167.1620
EXACT MASS: 167.0582432
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6457     0.0000 
   O   3    2.0000     1.7320     0.0000 
   N   4    4.0000     6.2450     6.0000     0.0000 
   C   5    1.0000     3.4641     3.0000     3.0000     0.0000 
   C   6    3.0000     5.2915     5.0000     1.0000     2.0000     0.0000 
   C   7    1.7321     4.3589     3.6056     2.6458     1.0001     1.7321 
   C   8    1.7320     3.6055     3.6055     2.6457     1.0000     1.7320 
   C   9    2.6458     5.1962     4.5826     1.7321     1.7321     1.0001 
   C  10    2.6457     4.5826     4.5826     1.7320     1.7320     1.0000 
   C  11    1.0000     1.7320     1.7320     4.5826     1.7320     3.6055 
   C  12    1.7320     1.0000     1.0000     5.5678     2.6457     4.5826 
   H  13    1.8397     4.4726     3.4849     3.1408     1.4158     2.2901 
   H  14    1.8396     3.2069     3.4849     3.1407     1.4157     2.2900 
   H  15    3.1408     5.7415     5.0104     1.8397     2.2901     1.4158 
   H  16    3.1407     4.8212     5.0104     1.8396     2.2900     1.4157 
   H  17    1.0812     2.1829     2.3451     4.0630     1.4155     3.1102 
   H  18    1.5968     1.4155     2.0295     4.8385     2.1829     3.8982 
   H  19    4.3433     6.7056     6.3328     0.6201     3.3533     1.4158 
   H  20    4.3433     6.4222     6.3328     0.6200     3.3533     1.4158 
   H  21    3.1407     0.6200     1.8396     6.8428     4.0130     5.8808 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    2.6458     2.0000     3.4641     3.0000     0.0000 
   C  12    3.4641     3.0000     4.3589     4.0000     1.0000     0.0000 
   H  13    0.6200     2.2901     1.4158     2.6200     2.8292     3.5192 
   H  14    2.2901     0.6200     2.6200     1.4158     1.7732     2.7431 
   H  15    1.4158     2.6200     0.6200     2.2901     4.0130     4.8708 
   H  16    2.6200     1.4158     2.2901     0.6200     3.3533     4.3433 
   H  17    2.4059     1.4332     3.1022     2.4267     0.6200     1.5967 
   H  18    3.1513     2.1944     3.8918     3.1671     0.6200     1.0812 
   H  19    2.8292     3.1408     1.8397     2.2901     5.0104     5.9770 
   H  20    3.1408     2.8292     2.2901     1.8397     4.8212     5.8193 
   H  21    4.8708     4.2100     5.7415     5.1927     2.2901     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6200     3.2400     0.0000 
   H  16    3.2400     1.6200     2.8059     0.0000 
   H  17    2.7169     1.1541     3.6870     2.7467     0.0000 
   H  18    3.3947     1.7992     4.4691     3.4185     0.7971     0.0000 
   H  19    3.2380     3.6739     1.7320     2.4522     4.5254     5.3140 
   H  20    3.6739     3.2380     2.4522     1.7320     4.2619     5.0067 
   H  21    4.9340     3.8242     6.2700     5.4400     2.7806     2.0284 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.0739     0.0000 
   H  21    7.2920     7.0323     0.0000 



ATOMIC CHARGES
   O   1   -0.4807996502
   O   2   -0.4782563695
   O   3   -0.2471564762
   N   4   -0.3579565106
   C   5    0.1214144590
   C   6    0.0247630716
   C   7   -0.0181864911
   C   8   -0.0181864911
   C   9   -0.0375968577
   C  10   -0.0375968577
   C  11    0.1856824859
   C  12    0.3427438324
   H  13    0.0654581586
   H  14    0.0654581586
   H  15    0.0637016688
   H  16    0.0637016688
   H  17    0.0815013701
   H  18    0.0815013701
   H  19    0.1423227211
   H  20    0.1423227211
   H  21    0.2951640183


BOND ANGLES
   5    1   11  Car   O3   C3    120.001
  12    2   21   C2   O3   HO    120.001
   6    4   19  Car  Npl   HC    119.997
   6    4   20  Car  Npl   HC    120.002
  19    4   20   HC  Npl   HC    120.001
   1    5    7   O3  Car  Car    119.998
   1    5    8   O3  Car  Car    120.001
   7    5    8  Car  Car  Car    120.001
   4    6    9  Npl  Car  Car    119.998
   4    6   10  Npl  Car  Car    120.001
   9    6   10  Car  Car  Car    120.001
   5    7    9  Car  Car  Car    119.998
   5    7   13  Car  Car   HC    120.000
   9    7   13  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    120.001
   5    8   14  Car  Car   HC    119.998
  10    8   14  Car  Car   HC    120.002
   6    9    7  Car  Car  Car    119.998
   6    9   15  Car  Car   HC    120.000
   7    9   15  Car  Car   HC    120.002
   6   10    8  Car  Car  Car    120.001
   6   10   16  Car  Car   HC    119.998
   8   10   16  Car  Car   HC    120.002
   1   11   12   O3   C3   C2    120.001
   1   11   17   O3   C3   HC     79.995
   1   11   18   O3   C3   HC    160.002
  12   11   17   C2   C3   HC    160.004
  12   11   18   C2   C3   HC     79.997
  17   11   18   HC   C3   HC     80.007
   2   12    3   O3   C2   O2    119.999
   2   12   11   O3   C2   C3    120.001
   3   12   11   O2   C2   C3    120.001


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