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Cl-HOBt
Cl-HOBt ID: API-9326
CAS:26198-19-6
Supplier:APIchem

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SMILES:Clc1cc2n(O)nnc2cc1	ChemMol.com
FORMULA: C6H4ClN3O
MASS: 169.5685
EXACT MASS: 169.0042894
INTERATOMIC DISTANCES

             Cl   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    3.9283     0.0000 
   N   3    3.5497     1.0000     0.0000 
   N   4    3.9773     2.5788     1.6095     0.0000 
   N   5    4.2473     1.7764     0.9941     0.9940     0.0000 
   C   6    2.6458     1.7764     0.9941     1.6117     1.6094     0.0000 
   C   7    3.0000     2.5819     1.6118     0.9941     1.6094     1.0000 
   C   8    1.7320     2.2534     1.8228     2.5576     2.5962     1.0001 
   C   9    2.6457     3.4783     2.5577     1.8228     2.5962     1.7321 
   C  10    1.0000     3.2419     2.6956     2.9792     3.3000     1.7321 
   C  11    1.7320     3.7444     2.9792     2.6956     3.3000     2.0000 
   H  12    1.8396     2.1273     1.9872     3.0271     2.8922     1.4158 
   H  13    3.1407     3.9875     3.0272     1.9872     2.8922     2.2901 
   H  14    1.8397     4.3604     3.5979     3.2152     3.8842     2.6200 
   H  15    4.5482     0.6199     1.4158     2.8401     1.9125     2.3207 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.7321     1.7320     1.0000     1.0000     0.0000 
   H  12    2.2901     0.6200     2.6200     1.4158     2.2901     0.0000 
   H  13    1.4158     2.6200     0.6200     2.2901     1.4158     3.2400 
   H  14    2.2901     2.2900     1.4157     1.4158     0.6200     2.8059 
   H  15    3.0253     2.8689     3.9703     3.8525     4.3137     2.7423 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    1.6199     0.0000 
   H  15    4.4411     4.9326     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0834712853
   O   2   -0.2644976173
   N   3   -0.1189725513
   N   4   -0.1274309937
   N   5   -0.0384188396
   C   6    0.1204699838
   C   7    0.1154076964
   C   8   -0.0135837559
   C   9   -0.0309474102
   C  10    0.0431861406
   C  11   -0.0411920092
   H  12    0.0654676523
   H  13    0.0640390369
   H  14    0.0632735342
   H  15    0.2466704184


BOND ANGLES
   3    2   15  Nar   O3   HO    120.008
   2    3    5   O3  Nar  Nar    125.951
   2    3    6   O3  Nar  Car    125.957
   5    3    6  Nar  Nar  Car    108.092
   5    4    7  Nar  Nar  Car    108.101
   3    5    4  Nar  Nar  Nar    108.101
   3    6    7  Nar  Car  Car    107.855
   3    6    8  Nar  Car  Car    132.147
   7    6    8  Car  Car  Car    119.998
   4    7    6  Nar  Car  Car    107.850
   4    7    9  Nar  Car  Car    132.152
   6    7    9  Car  Car  Car    119.998
   6    8   10  Car  Car  Car    120.001
   6    8   12  Car  Car   HC    119.998
  10    8   12  Car  Car   HC    120.001
   7    9   11  Car  Car  Car    120.001
   7    9   13  Car  Car   HC    119.998
  11    9   13  Car  Car   HC    120.001
   1   10    8   Cl  Car  Car    119.999
   1   10   11   Cl  Car  Car    120.001
   8   10   11  Car  Car  Car    120.001
   9   11   10  Car  Car  Car    120.001
   9   11   14  Car  Car   HC    119.998
  10   11   14  Car  Car   HC    120.002


TORSION ANGLES
  15    2    3    5      0.026
  15    2    3    6    179.974
   2    3    5    4    179.974
   6    3    5    4      0.026
   2    3    6    7    179.974
   2    3    6    8      0.026
   5    3    6    7      0.026
   5    3    6    8    179.974
   7    4    5    3      0.026
   5    4    7    6      0.026
   5    4    7    9    179.974
   3    6    7    4      0.026
   3    6    7    9    179.974
   8    6    7    4    179.974
   8    6    7    9      0.026
   3    6    8   10    179.974
   3    6    8   12      0.026
   7    6    8   10      0.026
   7    6    8   12    179.974
   4    7    9   11    179.974
   4    7    9   13      0.026
   6    7    9   11      0.026
   6    7    9   13    179.974
   6    8   10    1    179.974
   6    8   10   11      0.026
  12    8   10    1      0.026
  12    8   10   11    179.974
   7    9   11   10      0.026
   7    9   11   14    179.974
  13    9   11   10    179.974
  13    9   11   14      0.026
   1   10   11    9    179.974
   1   10   11   14      0.026
   8   10   11    9      0.026
   8   10   11   14    179.974