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6-Bromo-2-methylquinoline
6-Bromo-2-methylquinoline ID: API-42733
CAS:877-42-9
Supplier:APIchem

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SMILES:Brc1cc2c(nc(cc2)C)cc1	ChemMol.com
FORMULA: C10H8BrN
MASS: 222.0812
EXACT MASS: 220.9840113
INTERATOMIC DISTANCES

             Br   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    4.0693     0.0000 
   C   3    2.7152     1.7321     0.0000 
   C   4    3.0693     1.0001     1.0000     0.0000 
   C   5    3.5303     2.0000     1.0001     1.7321     0.0000 
   C   6    4.6529     1.0000     2.0000     1.7321     1.7320     0.0000 
   C   7    1.7702     2.6903     1.0416     1.7761     1.7603     3.0416 
   C   8    4.4273     1.7320     1.7321     2.0000     1.0000     1.0000 
   C   9    2.7152     1.7603     1.7761     1.0416     2.6903     2.6799 
   C  10    1.0000     3.0694     1.8001     2.0693     2.7088     3.6767 
   C  11    1.7701     2.7088     2.0693     1.8001     3.0694     3.5322 
   C  12    5.6381     1.7320     3.0000     2.6458     2.6457     1.0000 
   H  13    3.5801     2.6200     1.4158     2.2901     0.6200     2.2901 
   H  14    1.8859     3.1811     1.4558     2.3299     1.8710     3.3912 
   H  15    4.9377     2.2900     2.2901     2.6200     1.4157     1.4158 
   H  16    3.2147     1.8710     2.3299     1.4558     3.1811     2.8620 
   H  17    1.8858     3.2062     2.6893     2.3593     3.6893     4.0814 
   H  18    5.5752     1.5200     3.0634     2.5121     2.9083     1.1766 
   H  19    6.2512     2.2900     3.6200     3.2380     3.2379     1.6199 
   H  20    5.7673     2.1114     3.0634     2.9083     2.5121     1.1766 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6799     0.0000 
   C   9    2.0694     3.0416     0.0000 
   C  10    1.0417     3.5322     1.8002     0.0000 
   C  11    1.8002     3.6767     1.0417     1.0416     0.0000 
   C  12    4.0415     1.7320     3.4922     4.6536     4.4241     0.0000 
   H  13    1.8548     1.4158     3.1851     2.8838     3.4192     3.1407 
   H  14    0.6199     2.8620     2.6893     1.4559     2.3593     4.3807 
   H  15    3.1709     0.6200     3.6615     4.0793     4.2811     1.8397 
   H  16    2.6893     3.3912     0.6199     2.3593     1.4559     3.5457 
   H  17    2.3594     4.2806     1.4559     1.4558     0.6200     4.9366 
   H  18    4.0912     2.1114     3.2214     4.5768     4.2125     0.6200 
   H  19    4.6615     2.2900     4.0383     5.2637     4.9977     0.6200 
   H  20    4.0864     1.5200     3.8447     4.8098     4.7085     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.7531     0.0000 
   H  15    1.6199     3.2668     0.0000 
   H  16    3.7142     3.3092     4.0041     0.0000 
   H  17    4.0334     2.8788     4.8890     1.6658     0.0000 
   H  18    3.4624     4.5017     2.3470     3.1770     4.6771     0.0000 
   H  19    3.7058     4.9963     2.2901     4.0364     5.4915     0.8768 
   H  20    2.9170     4.3457     1.4245     3.9775     5.2568     1.2399 

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



ATOMIC CHARGES
  Br   1   -0.0502710569
   N   2   -0.2518792073
   C   3    0.0014470756
   C   4    0.0713264257
   C   5   -0.0508493306
   C   6    0.0389281345
   C   7   -0.0385703504
   C   8   -0.0400656120
   C   9   -0.0346880491
   C  10    0.0185654313
   C  11   -0.0457173165
   C  12   -0.0223378616
   H  13    0.0624636854
   H  14    0.0635079484
   H  15    0.0635521184
   H  16    0.0639212102
   H  17    0.0629199665
   H  18    0.0292489295
   H  19    0.0292489295
   H  20    0.0292489295


BOND ANGLES
   4    2    6  Car  Nar  Car    120.001
   4    3    5  Car  Car  Car    119.998
   4    3    7  Car  Car  Car    120.886
   5    3    7  Car  Car  Car    119.116
   2    4    3  Nar  Car  Car    119.998
   2    4    9  Nar  Car  Car    119.116
   3    4    9  Car  Car  Car    120.886
   3    5    8  Car  Car  Car    120.001
   3    5   13  Car  Car   HC    119.998
   8    5   13  Car  Car   HC    120.001
   2    6    8  Nar  Car  Car    120.001
   2    6   12  Nar  Car   C3    119.999
   8    6   12  Car  Car   C3    120.001
   3    7   10  Car  Car  Car    119.554
   3    7   14  Car  Car   HC    120.221
  10    7   14  Car  Car   HC    120.225
   5    8    6  Car  Car  Car    120.001
   5    8   15  Car  Car   HC    119.998
   6    8   15  Car  Car   HC    120.002
   4    9   11  Car  Car  Car    119.554
   4    9   16  Car  Car   HC    120.221
  11    9   16  Car  Car   HC    120.225
   1   10    7   Br  Car  Car    120.221
   1   10   11   Br  Car  Car    120.219
   7   10   11  Car  Car  Car    119.560
   9   11   10  Car  Car  Car    119.560
   9   11   17  Car  Car   HC    120.215
  10   11   17  Car  Car   HC    120.225
   6   12   18  Car   C3   HC     89.999
   6   12   19  Car   C3   HC    179.974
   6   12   20  Car   C3   HC     90.001
  18   12   19   HC   C3   HC     90.000
  18   12   20   HC   C3   HC    179.974
  19   12   20   HC   C3   HC     90.000


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