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5-Chloro-1-methylimidazole
5-Chloro-1-methylimidazole ID: API-42680
CAS:872-49-1
Supplier:APIchem

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SMILES:Clc1n(C)cnc1	ChemMol.com
FORMULA: C4H5ClN2
MASS: 116.5489
EXACT MASS: 116.0141258
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    1.7820     0.0000 
   N   3    2.5876     1.6180     0.0000 
   C   4    1.0001     1.0000     1.6180     0.0000 
   C   5    2.1756     1.0000     2.5876     1.7820     0.0000 
   C   6    2.5876     1.0000     0.9999     1.6180     1.7820     0.0000 
   C   7    1.7821     1.6180     1.0000     0.9999     2.5876     1.6180 
   H   8    2.7018     1.1766     2.5416     2.1362     0.6200     1.5990 
   H   9    2.5890     1.6200     3.1981     2.3514     0.6200     2.3514 
   H  10    1.7132     1.1766     2.7749     1.5990     0.6200     2.1362 
   H  11    3.1610     1.4537     1.4537     2.2160     1.9763     0.6200 
   H  12    1.9763     2.2159     1.4537     1.4537     3.1609     2.2159 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.7749     0.0000 
   H   9    3.1981     0.8768     0.0000 
   H  10    2.5416     1.2400     0.8768     0.0000 
   H  11    2.2160     1.5987     2.4539     2.4545     0.0000 
   H  12    0.6200     3.3834     3.7611     3.0502     2.7973     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0622222423
   N   2   -0.3245093784
   N   3   -0.2425386248
   C   4    0.1283988994
   C   5    0.0140289305
   C   6    0.0967392505
   C   7    0.0643061782
   H   8    0.0456320203
   H   9    0.0456320203
   H  10    0.0456320203
   H  11    0.1028786355
   H  12    0.0860222906


BOND ANGLES
   4    2    5  Car  Nar   C3    126.001
   4    2    6  Car  Nar  Car    107.997
   5    2    6   C3  Nar  Car    126.001
   6    3    7  Car  Nar  Car    108.000
   1    4    2   Cl  Car  Nar    125.995
   1    4    7   Cl  Car  Car    126.004
   2    4    7  Nar  Car  Car    108.001
   2    5    8  Nar   C3   HC     90.000
   2    5    9  Nar   C3   HC    179.974
   2    5   10  Nar   C3   HC     90.000
   8    5    9   HC   C3   HC     90.000
   8    5   10   HC   C3   HC    179.974
   9    5   10   HC   C3   HC     90.000
   2    6    3  Nar  Car  Nar    108.001
   2    6   11  Nar  Car   HC    125.999
   3    6   11  Nar  Car   HC    126.000
   3    7    4  Nar  Car  Car    108.000
   3    7   12  Nar  Car   HC    125.997
   4    7   12  Car  Car   HC    126.002


TORSION ANGLES
   5    2    4    1      0.026
   5    2    4    7    179.974
   6    2    4    1    179.974
   6    2    4    7      0.026
   4    2    5    8    179.974
   4    2    5    9    180.000
   4    2    5   10      0.026
   6    2    5    8      0.026
   6    2    5    9    180.000
   6    2    5   10    179.974
   4    2    6    3      0.026
   4    2    6   11    179.974
   5    2    6    3    179.974
   5    2    6   11      0.026
   7    3    6    2      0.026
   7    3    6   11    179.974
   6    3    7    4      0.026
   6    3    7   12    179.974
   1    4    7    3    179.974
   1    4    7   12      0.026
   2    4    7    3      0.026
   2    4    7   12    179.974