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Benzyl glycinate hydrochloride
Benzyl glycinate hydrochloride ID: API-45793
CAS:2462-31-9
Supplier:APIchem

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SMILES:[Cl-].O(Cc1ccccc1)C(=O)CN	ChemMol.com
FORMULA: C9H11ClNO2-
MASS: 200.6421
EXACT MASS: 200.0478313
TOTAL CHARGE: -1
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    3.5925     0.0000 
   O   3    4.9641     1.7320     0.0000 
   N   4    4.2906     2.6457     2.0000     0.0000 
   C   5    4.3832     1.7320     3.0000     4.3589     0.0000 
   C   6    4.3614     1.0000     2.0000     3.4641     1.0000     0.0000 
   C   7    5.3226     2.6458     3.6056     5.1962     1.0001     1.7321 
   C   8    3.6450     2.0000     3.6055     4.5826     1.0000     1.7320 
   C   9    5.6142     3.4641     4.5826     6.0828     1.7321     2.6458 
   C  10    4.0590     3.0000     4.5826     5.5678     1.7320     2.6457 
   C  11    5.0589     3.6055     5.0000     6.2450     2.0000     3.0000 
   C  12    3.9643     1.0000     1.0000     1.7320     2.6457     1.7320 
   C  13    3.5495     1.7320     1.7320     1.0000     3.4641     2.6457 
   H  14    4.6605     1.0813     1.4332     3.1022     1.5967     0.6200 
   H  15    4.9621     1.5968     2.1944     3.8917     1.0812     0.6200 
   H  16    5.7990     2.8292     3.4849     5.2330     1.4158     1.8397 
   H  17    3.0427     1.7732     3.4849     4.2029     1.4157     1.8396 
   H  18    6.2286     4.0130     5.0104     6.6018     2.2901     3.1408 
   H  19    3.7981     3.3533     5.0104     5.8193     2.2900     3.1407 
   H  20    5.4032     4.2100     5.6200     6.8428     2.6200     3.6200 
   H  21    3.0123     1.4156     2.0295     1.5967     3.1022     2.4059 
   H  22    3.2115     2.1829     2.3451     1.0812     3.8917     3.1512 
   H  23    4.2545     3.1408     2.6200     0.6201     4.8708     4.0130 
   H  24    4.8691     2.8292     1.7732     0.6200     4.4726     3.5191 

              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    1.7321     1.7320     1.0001     1.0000     0.0000 
   C  12    3.4641     3.0000     4.3589     4.0000     4.5826     0.0000 
   C  13    4.3589     3.6055     5.1962     4.5826     5.2915     1.0000 
   H  14    2.1829     2.3451     3.1512     3.2657     3.5889     1.4156 
   H  15    1.4155     2.0295     2.4059     2.8113     2.9561     2.1829 
   H  16    0.6200     2.2901     1.4158     2.6200     2.2901     3.5192 
   H  17    2.2901     0.6200     2.6200     1.4158     2.2900     2.7431 
   H  18    1.4158     2.6200     0.6200     2.2901     1.4158     4.8708 
   H  19    2.6200     1.4158     2.2901     0.6200     1.4157     4.3433 
   H  20    2.2901     2.2901     1.4158     1.4158     0.6200     5.1927 
   H  21    4.0507     3.1102     4.8211     4.0630     4.8263     1.0813 
   H  22    4.8282     3.8982     5.6149     4.8385     5.6193     1.5968 
   H  23    5.7415     5.0104     6.6019     5.9770     6.7056     2.2901 
   H  24    5.2330     4.8212     6.1648     5.8193     6.4222     1.8397 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.4059     0.0000 
   H  15    3.1512     0.7971     0.0000 
   H  16    4.4726     2.1355     1.3414     0.0000 
   H  17    3.2069     2.3980     2.2859     2.8059     0.0000 
   H  18    5.7415     3.5955     2.8161     1.6200     3.2400     0.0000 
   H  19    4.8212     3.7574     3.3700     3.2400     1.6200     2.8059 
   H  20    5.8808     4.2079     3.5650     2.8059     2.8059     1.6200 
   H  21    0.6200     2.3122     2.9753     4.2428     2.6630     5.3920 
   H  22    0.6200     2.9753     3.6918     4.9904     3.4290     6.1817 
   H  23    1.4158     3.6871     4.4691     5.8081     4.5826     7.1371 
   H  24    1.4158     3.0690     3.8654     5.1962     4.5048     6.6486 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.6199     0.0000 
   H  21    4.2619     5.3995     0.0000 
   H  22    5.0067     6.1882     0.7971     0.0000 
   H  23    6.1810     7.2920     1.9203     1.2046     0.0000 
   H  24    6.1235     7.0323     2.0354     1.6620     1.0739     0.0000 




ATOMIC CHARGES
  Cl   1    0.0000000000
   O   2   -0.4589915318
   O   3   -0.2493994301
   N   4   -0.3209422431
   C   5   -0.0103058817
   C   6    0.1175544769
   C   7   -0.0553579415
   C   8   -0.0553579415
   C   9   -0.0613951781
   C  10   -0.0613951781
   C  11   -0.0617390150
   C  12    0.3212197316
   C  13    0.0919675973
   H  14    0.0748615526
   H  15    0.0748615526
   H  16    0.0621359022
   H  17    0.0621359022
   H  18    0.0617677771
   H  19    0.0617677771
   H  20    0.0617583660
   H  21    0.0537238336
   H  22    0.0537238336
   H  23    0.1187030191
   H  24    0.1187030191


BOND ANGLES
   6    2   12   C3   O3   C2    120.001
  13    4   23   C3   N3   HC    119.997
  13    4   24   C3   N3   HC    120.002
  23    4   24   HC   N3   HC    120.001
   6    5    7   C3  Car  Car    119.998
   6    5    8   C3  Car  Car    120.001
   7    5    8  Car  Car  Car    120.001
   2    6    5   O3   C3  Car    120.001
   2    6   14   O3   C3   HC     80.004
   2    6   15   O3   C3   HC    160.002
   5    6   14  Car   C3   HC    159.996
   5    6   15  Car   C3   HC     79.997
  14    6   15   HC   C3   HC     79.999
   5    7    9  Car  Car  Car    119.998
   5    7   16  Car  Car   HC    120.000
   9    7   16  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    119.998
  10    8   17  Car  Car   HC    120.002
   7    9   11  Car  Car  Car    119.998
   7    9   18  Car  Car   HC    120.002
  11    9   18  Car  Car   HC    120.000
   8   10   11  Car  Car  Car    120.001
   8   10   19  Car  Car   HC    120.002
  11   10   19  Car  Car   HC    119.998
   9   11   10  Car  Car  Car    120.001
   9   11   20  Car  Car   HC    119.998
  10   11   20  Car  Car   HC    120.001
   2   12    3   O3   C2   O2    120.001
   2   12   13   O3   C2   C3    120.001
   3   12   13   O2   C2   C3    119.999
   4   13   12   N3   C3   C2    120.001
   4   13   21   N3   C3   HC    159.996
   4   13   22   N3   C3   HC     79.997
  12   13   21   C2   C3   HC     80.004
  12   13   22   C2   C3   HC    160.002
  21   13   22   HC   C3   HC     79.999


TORSION ANGLES
  12    2    6    5    179.974
  12    2    6   14      0.026
  12    2    6   15      0.026
   6    2   12    3      0.026
   6    2   12   13    179.974
  23    4   13   12    179.974
  23    4   13   21      0.026
  23    4   13   22      0.026
  24    4   13   12      0.026
  24    4   13   21    179.974
  24    4   13   22    179.974
   7    5    6    2    179.974
   7    5    6   14      0.026
   7    5    6   15      0.026
   8    5    6    2      0.026
   8    5    6   14    179.974
   8    5    6   15    179.974
   6    5    7    9    179.974
   6    5    7   16      0.026
   8    5    7    9      0.026
   8    5    7   16    179.974
   6    5    8   10    179.974
   6    5    8   17      0.026
   7    5    8   10      0.026
   7    5    8   17    179.974
   5    7    9   11      0.026
   5    7    9   18    179.974
  16    7    9   11    179.974
  16    7    9   18      0.026
   5    8   10   11      0.026
   5    8   10   19    179.974
  17    8   10   11    179.974
  17    8   10   19      0.026
   7    9   11   10      0.026
   7    9   11   20    179.974
  18    9   11   10    179.974
  18    9   11   20      0.026
   8   10   11    9      0.026
   8   10   11   20    179.974
  19   10   11    9    179.974
  19   10   11   20      0.026
   2   12   13    4    179.974
   2   12   13   21      0.026
   2   12   13   22      0.026
   3   12   13    4      0.026
   3   12   13   21    179.974
   3   12   13   22    179.974