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Methyl 3-amino-4-chlorobenzoate
Methyl 3-amino-4-chlorobenzoate ID: API-9424
CAS:40872-87-5
Supplier:APIchem

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SMILES:Clc1c(N)cc(cc1)C(=O)OC	ChemMol.com
FORMULA: C8H8ClNO2
MASS: 185.6076
EXACT MASS: 185.0243562
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    4.5826     1.7320     0.0000 
   N   4    2.0000     4.3589     3.6056     0.0000 
   C   5    3.0000     1.7320     1.7320     2.6458     0.0000 
   C   6    1.7320     3.4641     3.0000     1.0000     1.7321     0.0000 
   C   7    2.6458     2.6457     2.0000     1.7321     1.0000     1.0001 
   C   8    2.6457     2.0000     2.6458     3.0000     1.0001     2.0000 
   C   9    1.0000     3.6056     3.6055     1.7320     2.0000     1.0000 
   C  10    1.7320     3.0000     3.4641     2.6457     1.7321     1.7320 
   C  11    4.0000     1.0000     1.0000     3.4641     1.0000     2.6458 
   C  12    5.5677     1.0000     2.0000     5.1962     2.6457     4.3589 
   H  13    3.1408     2.8292     1.7732     1.8397     1.4158     1.4158 
   H  14    3.1407     1.7733     2.8292     3.6200     1.4158     2.6200 
   H  15    1.8397     3.3533     4.0130     3.1407     2.2901     2.2900 
   H  16    2.6200     4.4726     3.4849     0.6201     2.8292     1.4158 
   H  17    1.7732     4.8708     4.2100     0.6200     3.1408     1.4158 
   H  18    5.6972     1.1766     2.5558     5.5322     2.9083     4.6403 
   H  19    6.1810     1.6200     2.3716     5.7415     3.2380     4.9341 
   H  20    5.5055     1.1766     1.4956     4.9156     2.5121     4.1517 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7321     1.7320     0.0000 
   C  10    2.0000     1.0000     1.0000     0.0000 
   C  11    1.7320     1.7321     3.0000     2.6458     0.0000 
   C  12    3.4641     3.0000     4.5826     4.0000     1.7320     0.0000 
   H  13    0.6200     2.2901     2.2901     2.6200     1.8397     3.5191 
   H  14    2.2901     0.6200     2.2901     1.4158     1.8397     2.7431 
   H  15    2.6200     1.4157     1.4158     0.6200     3.1408     4.3433 
   H  16    1.8397     3.3533     2.2901     3.1408     3.5191     5.2330 
   H  17    2.2901     3.3533     1.8397     2.8292     4.0130     5.7415 
   H  18    3.8121     3.0634     4.7390     4.0477     2.1114     0.6200 
   H  19    4.0130     3.6201     5.1928     4.6201     2.2901     0.6201 
   H  20    3.1995     3.0634     4.5067     4.0478     1.5200     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.2400     1.6199     0.0000 
   H  16    1.7320     3.9665     3.6739     0.0000 
   H  17    2.4522     3.9665     3.2380     1.0739     0.0000 
   H  18    3.9474     2.6913     4.3107     5.6263     6.0473     0.0000 
   H  19    4.0131     3.3533     4.9592     5.7415     6.3006     0.8769 
   H  20    3.1552     2.9283     4.4626     4.8869     5.4888     1.2399 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0816394841
   O   2   -0.4644499209
   O   3   -0.2449701689
   N   4   -0.3568202447
   C   5    0.0608056162
   C   6    0.0438892786
   C   7   -0.0256454528
   C   8   -0.0462746298
   C   9    0.0615946456
   C  10   -0.0408269897
   C  11    0.3389851371
   C  12    0.0819945640
   H  13    0.0644437145
   H  14    0.0626087168
   H  15    0.0632862401
   H  16    0.1423623903
   H  17    0.1423623903
   H  18    0.0660980657
   H  19    0.0660980657
   H  20    0.0660980657


BOND ANGLES
  11    2   12   C2   O3   C3    120.001
   6    4   16  Car  Npl   HC    119.997
   6    4   17  Car  Npl   HC    120.002
  16    4   17   HC  Npl   HC    120.001
   7    5    8  Car  Car  Car    119.998
   7    5   11  Car  Car   C2    120.001
   8    5   11  Car  Car   C2    120.001
   4    6    7  Npl  Car  Car    119.998
   4    6    9  Npl  Car  Car    120.001
   7    6    9  Car  Car  Car    120.001
   5    7    6  Car  Car  Car    119.998
   5    7   13  Car  Car   HC    120.002
   6    7   13  Car  Car   HC    120.000
   5    8   10  Car  Car  Car    120.001
   5    8   14  Car  Car   HC    119.998
  10    8   14  Car  Car   HC    120.001
   1    9    6   Cl  Car  Car    119.999
   1    9   10   Cl  Car  Car    120.001
   6    9   10  Car  Car  Car    120.001
   8   10    9  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    119.998
   9   10   15  Car  Car   HC    120.002
   2   11    3   O3   C2   O2    120.001
   2   11    5   O3   C2  Car    120.001
   3   11    5   O2   C2  Car    119.999
   2   12   18   O3   C3   HC     89.999
   2   12   19   O3   C3   HC    179.974
   2   12   20   O3   C3   HC     90.001
  18   12   19   HC   C3   HC     90.005
  18   12   20   HC   C3   HC    179.974
  19   12   20   HC   C3   HC     89.995


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