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6-Bromo-3,4-dihydro-2H-benzo[1,4]oxazine hydrochloride
6-Bromo-3,4-dihydro-2H-benzo[1,4]oxazine hydrochloride ID: API-28880
CAS:105655-01-4
Supplier:APIchem

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SMILES:Brc1cc2NCCOc2cc1	ChemMol.com
FORMULA: C8H8BrNO
MASS: 214.0592
EXACT MASS: 212.9789259
INTERATOMIC DISTANCES

             Br   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.0415     0.0000 
   N   3    3.4922     2.0693     0.0000 
   C   4    4.4241     1.8001     1.0417     0.0000 
   C   5    2.6458     1.7760     1.0416     1.8001     0.0000 
   C   6    4.6536     1.0416     1.8002     1.0416     2.0693     0.0000 
   C   7    3.0000     1.0416     1.7761     2.0693     1.0000     1.8001 
   C   8    1.7320     2.6902     1.7603     2.7088     1.0001     3.0694 
   C   9    2.6457     1.7603     2.6903     3.0694     1.7321     2.7088 
   C  10    1.0000     3.0415     2.6799     3.5322     1.7321     3.6767 
   C  11    1.7320     2.6799     3.0416     3.6767     2.0000     3.5322 
   H  12    4.6083     2.4123     1.1173     0.6200     2.0980     1.6387 
   H  13    5.0430     2.0980     1.6387     0.6199     2.4123     1.1172 
   H  14    5.2048     1.6387     2.0980     1.1172     2.5785     0.6199 
   H  15    5.0650     1.1173     2.4124     1.6387     2.5711     0.6200 
   H  16    3.5457     2.6892     0.6199     1.4559     1.4558     2.3593 
   H  17    1.8396     3.1850     1.8548     2.8838     1.4158     3.4192 
   H  18    3.1407     1.8548     3.1851     3.4192     2.2901     2.8838 
   H  19    1.8397     3.1709     3.6615     4.2811     2.6200     4.0793 

              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    2.5711     2.8770     3.5630     3.7896     4.0707     0.0000 
   H  13    2.5785     3.3288     3.5692     4.1438     4.2427     0.7983 
   H  14    2.4123     3.5692     3.3288     4.2427     4.1438     1.5714 
   H  15    2.0980     3.5630     2.8770     4.0707     3.7896     2.2090 
   H  16    2.3299     1.8710     3.1811     2.8620     3.3912     1.2499 
   H  17    2.2901     0.6200     2.6200     1.4158     2.2901     2.9209 
   H  18    1.4158     2.6200     0.6200     2.2901     1.4158     3.9609 
   H  19    2.2901     2.2900     1.4157     1.4158     0.6200     4.6869 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8294     0.0000 
   H  15    1.5714     0.7983     0.0000 
   H  16    1.9647     2.5700     2.9786     0.0000 
   H  17    3.4915     3.8572     3.9609     1.7531     0.0000 
   H  18    3.8572     3.4915     2.9209     3.7142     3.2400     0.0000 
   H  19    4.8374     4.6965     4.2881     4.0041     2.8059     1.6199 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
  Br   1   -0.0502286472
   O   2   -0.4885723982
   N   3   -0.3377531296
   C   4    0.0434069048
   C   5    0.0705462170
   C   6    0.1050129975
   C   7    0.1413581837
   C   8   -0.0232930950
   C   9   -0.0170544891
   C  10    0.0198500680
   C  11   -0.0441864338
   H  12    0.0494536710
   H  13    0.0494536710
   H  14    0.0712187267
   H  15    0.0712187267
   H  16    0.1462896301
   H  17    0.0648149535
   H  18    0.0654947822
   H  19    0.0629696608


BOND ANGLES
   6    2    7   C3   O3  Car    119.563
   4    3    5   C3  Npl  Car    119.554
   4    3   16   C3  Npl   HC    120.225
   5    3   16  Car  Npl   HC    120.221
   3    4    6  Npl   C3   C3    119.560
   3    4   12  Npl   C3   HC     80.140
   3    4   13  Npl   C3   HC    160.294
   6    4   12   C3   C3   HC    160.300
   6    4   13   C3   C3   HC     80.146
  12    4   13   HC   C3   HC     80.154
   3    5    7  Npl  Car  Car    120.886
   3    5    8  Npl  Car  Car    119.116
   7    5    8  Car  Car  Car    119.998
   2    6    4   O3   C3   C3    119.555
   2    6   14   O3   C3   HC    160.299
   2    6   15   O3   C3   HC     80.145
   4    6   14   C3   C3   HC     80.146
   4    6   15   C3   C3   HC    160.300
  14    6   15   HC   C3   HC     80.154
   2    7    5   O3  Car  Car    120.882
   2    7    9   O3  Car  Car    119.120
   5    7    9  Car  Car  Car    119.998
   5    8   10  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    119.998
  10    8   17  Car  Car   HC    120.001
   7    9   11  Car  Car  Car    120.001
   7    9   18  Car  Car   HC    119.998
  11    9   18  Car  Car   HC    120.001
   1   10    8   Br  Car  Car    119.999
   1   10   11   Br  Car  Car    120.001
   8   10   11  Car  Car  Car    120.001
   9   11   10  Car  Car  Car    120.001
   9   11   19  Car  Car   HC    119.998
  10   11   19  Car  Car   HC    120.002


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