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6-Bromo-2-methyl-4-quinolinol
6-Bromo-2-methyl-4-quinolinol ID: API-29001
CAS:103030-28-0
Supplier:APIchem

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SMILES:Brc1cc2c([nH]c(cc2=O)C)cc1	ChemMol.com
FORMULA: C10H8BrNO
MASS: 238.0806
EXACT MASS: 236.9789259
INTERATOMIC DISTANCES

             Br   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    3.6626     0.0000 
   N   3    4.0694     3.0000     0.0000 
   C   4    3.0693     2.6458     1.0001     0.0000 
   C   5    2.7152     1.7321     1.7321     1.0000     0.0000 
   C   6    4.6529     2.6457     1.0000     1.7321     2.0000     0.0000 
   C   7    3.5303     1.0000     2.0000     1.7321     1.0001     1.7320 
   C   8    4.4273     1.7320     1.7320     2.0000     1.7321     1.0000 
   C   9    2.7153     3.5081     1.7603     1.0416     1.7761     2.6799 
   C  10    1.7702     2.0073     2.6903     1.7761     1.0416     3.0416 
   C  11    5.6381     3.4641     1.7320     2.6458     3.0000     1.0000 
   C  12    1.7702     3.6691     2.7088     1.8001     2.0693     3.5322 
   C  13    1.0000     3.0490     3.0694     2.0693     1.8001     3.6767 
   H  14    4.4107     3.6200     0.6200     1.4158     2.2901     1.4158 
   H  15    4.9377     1.8396     2.2900     2.6200     2.2901     1.4158 
   H  16    3.2148     4.0532     1.8710     1.4558     2.3299     2.8620 
   H  17    1.8859     1.7865     3.1811     2.3299     1.4558     3.3912 
   H  18    5.7673     3.1995     2.1114     2.9083     3.0634     1.1766 
   H  19    6.2512     4.0130     2.2900     3.2380     3.6200     1.6199 
   H  20    5.5753     3.8121     1.5200     2.5121     3.0634     1.1766 
   H  21    1.8859     4.2751     3.2062     2.3593     2.6893     4.0814 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.6903     3.0416     0.0000 
   C  10    1.7603     2.6799     2.0694     0.0000 
   C  11    2.6457     1.7320     3.4922     4.0415     0.0000 
   C  12    3.0694     3.6767     1.0417     1.8002     4.4241     0.0000 
   C  13    2.7088     3.5322     1.8002     1.0417     4.6536     1.0416 
   H  14    2.6200     2.2901     1.8548     3.1851     1.8396     2.8838 
   H  15    1.4157     0.6200     3.6615     3.1709     1.8397     4.2811 
   H  16    3.1811     3.3912     0.6199     2.6893     3.5457     1.4559 
   H  17    1.8710     2.8620     2.6893     0.6199     4.3807     2.3593 
   H  18    2.5121     1.5200     3.8447     4.0864     0.6200     4.7085 
   H  19    3.2379     2.2900     4.0383     4.6615     0.6200     4.9977 
   H  20    2.9083     2.1114     3.2214     4.0912     0.6200     4.2125 
   H  21    3.6893     4.2806     1.4559     2.3594     4.9366     0.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.4192     0.0000 
   H  15    4.0793     2.8059     0.0000 
   H  16    2.3593     1.7531     4.0041     0.0000 
   H  17    1.4559     3.7142     3.2668     3.3092     0.0000 
   H  18    4.8098     2.3470     1.4245     3.9775     4.3457     0.0000 
   H  19    5.2637     2.2900     2.2901     4.0364     4.9963     0.8768 
   H  20    4.5768     1.4244     2.3470     3.1770     4.5017     1.2399 
   H  21    1.4558     3.2971     4.8890     1.6658     2.8788     5.2568 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    5.4915     4.6771     0.0000 



ATOMIC CHARGES
  Br   1   -0.0502695682
   O   2   -0.2871511611
   N   3   -0.3579481528
   C   4    0.0503562606
   C   5    0.0460190816
   C   6    0.0168813939
   C   7    0.1896783704
   C   8    0.0046255696
   C   9   -0.0366311206
   C  10   -0.0349633406
   C  11   -0.0243338844
   C  12   -0.0457810536
   C  13    0.0186800976
   H  14    0.1655849397
   H  15    0.0673099176
   H  16    0.0638553876
   H  17    0.0636245768
   H  18    0.0291811794
   H  19    0.0291811794
   H  20    0.0291811794
   H  21    0.0629191478


BOND ANGLES
   4    3    6  Car  Nar  Car    120.001
   4    3   14  Car  Nar   HC    119.998
   6    3   14  Car  Nar   HC    120.001
   3    4    5  Nar  Car  Car    119.998
   3    4    9  Nar  Car  Car    119.116
   5    4    9  Car  Car  Car    120.886
   4    5    7  Car  Car  Car    119.998
   4    5   10  Car  Car  Car    120.886
   7    5   10  Car  Car  Car    119.116
   3    6    8  Nar  Car  Car    120.001
   3    6   11  Nar  Car   C3    119.999
   8    6   11  Car  Car   C3    120.001
   2    7    5   O2  Car  Car    119.998
   2    7    8   O2  Car  Car    120.001
   5    7    8  Car  Car  Car    120.001
   6    8    7  Car  Car  Car    120.001
   6    8   15  Car  Car   HC    120.002
   7    8   15  Car  Car   HC    119.998
   4    9   12  Car  Car  Car    119.554
   4    9   16  Car  Car   HC    120.221
  12    9   16  Car  Car   HC    120.225
   5   10   13  Car  Car  Car    119.554
   5   10   17  Car  Car   HC    120.221
  13   10   17  Car  Car   HC    120.225
   6   11   18  Car   C3   HC     90.001
   6   11   19  Car   C3   HC    179.974
   6   11   20  Car   C3   HC     89.999
  18   11   19   HC   C3   HC     90.000
  18   11   20   HC   C3   HC    179.974
  19   11   20   HC   C3   HC     90.000
   9   12   13  Car  Car  Car    119.560
   9   12   21  Car  Car   HC    120.215
  13   12   21  Car  Car   HC    120.225
   1   13   10   Br  Car  Car    120.216
   1   13   12   Br  Car  Car    120.224
  10   13   12  Car  Car  Car    119.560


TORSION ANGLES
   6    3    4    5      0.026
   6    3    4    9    179.974
  14    3    4    5    179.974
  14    3    4    9      0.026
   4    3    6    8      0.026
   4    3    6   11    179.974
  14    3    6    8    179.974
  14    3    6   11      0.026
   3    4    5    7      0.026
   3    4    5   10    179.974
   9    4    5    7    179.974
   9    4    5   10      0.026
   3    4    9   12    179.974
   3    4    9   16      0.026
   5    4    9   12      0.026
   5    4    9   16    179.974
   4    5    7    2    179.974
   4    5    7    8      0.026
  10    5    7    2      0.026
  10    5    7    8    179.974
   4    5   10   13      0.026
   4    5   10   17    179.974
   7    5   10   13    179.974
   7    5   10   17      0.026
   3    6    8    7      0.026
   3    6    8   15    179.974
  11    6    8    7    179.974
  11    6    8   15      0.026
   3    6   11   18    179.974
   3    6   11   19      0.026
   3    6   11   20      0.026
   8    6   11   18      0.026
   8    6   11   19    179.974
   8    6   11   20    179.974
   2    7    8    6    179.974
   2    7    8   15      0.026
   5    7    8    6      0.026
   5    7    8   15    179.974
   4    9   12   13      0.026
   4    9   12   21    179.974
  16    9   12   13    179.974
  16    9   12   21      0.026
   5   10   13    1    179.974
   5   10   13   12      0.026
  17   10   13    1      0.026
  17   10   13   12    179.974
   9   12   13    1    179.974
   9   12   13   10      0.026
  21   12   13    1      0.026
  21   12   13   10    179.974