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3-Aminomethylbenzoic acid hydrochloride
3-Aminomethylbenzoic acid hydrochloride ID: API-42725
CAS:876-03-9
Supplier:APIchem

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SMILES:C(=O)(c1cc(ccc1)CN)O.Cl	ChemMol.com
FORMULA: C8H10ClNO2
MASS: 187.6235
EXACT MASS: 187.0400062
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    4.0294     2.6379     1.5230     0.0000 
   C   5    4.5689     3.0460     2.6379     1.5230     0.0000 
   C   6    4.0295     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    2.6379     1.5230     2.6379     3.0460     2.6379     1.5230 
   O   8    1.5230     2.6379     3.0460     4.5689     5.4912     5.2758 
   O   9    1.5230     2.6379     4.0295     5.2758     5.4912     4.5690 
   C  10    5.2758     4.0295     2.6379     1.5230     2.6379     4.0295 
   N  11    6.6385     5.2758     4.0294     2.6379     3.0460     4.5689 
  Cl  12    4.4309     5.6839     7.0442     8.3218     8.4600     7.3661 

              C   7      O   8      O   9      C  10      N  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    4.0295     0.0000 
   O   9    3.0460     2.6379     0.0000 
   C  10    4.5690     5.4912     6.6386     0.0000 
   N  11    5.4912     6.9792     7.9137     1.5230     0.0000 
  Cl  12    5.8844     4.9267     3.0460     9.6708    10.9597     0.0000 




ATOMIC CHARGES
   C   1    0.3877427792
   C   2    0.0795047577
   C   3    0.0037551521
   C   4   -0.0029781959
   C   5   -0.0028162617
   C   6   -0.0000667949
   C   7    0.0065573985
   O   8   -0.2405523340
   O   9   -0.2405523340
   C  10    0.1356220737
   N  11   -0.1262162408
  Cl  12    0.0000000000


BOND ANGLES
   2    1    8  Car  Cac O.co2    120.001
   2    1    9  Car  Cac O.co2    120.000
   8    1    9 O.co2  Cac O.co2    119.999
   1    2    3  Cac  Car  Car    120.000
   1    2    7  Cac  Car  Car    120.001
   3    2    7  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    120.001
   3    4   10  Car  Car   C3    120.000
   5    4   10  Car  Car   C3    119.999
   4    5    6  Car  Car  Car    120.001
   5    6    7  Car  Car  Car    120.000
   2    7    6  Car  Car  Car    119.999
   4   10   11  Car   C3   N3    120.000


TORSION ANGLES
   8    1    2    3      0.026
   8    1    2    7    179.974
   9    1    2    3    179.974
   9    1    2    7      0.026
   1    2    3    4    179.974
   7    2    3    4      0.026
   2    3    4    5      0.026
   2    3    4   10    179.974
   3    4    5    6      0.026
  10    4    5    6    179.974
   4    5    6    7      0.026
   5    6    7    2      0.026
   1    2    7    6    179.974
   3    2    7    6      0.026
   3    4   10   11    179.974
   5    4   10   11      0.026