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6-bromo-8-fluoro-4H-1,4-benzoxazin-3-one
6-bromo-8-fluoro-4H-1,4-benzoxazin-3-one ID: AN-27857
CAS:560082-53-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1cc2NC(=O)COc2c(F)c1	46856463
FORMULA: C8H5BrFNO2
MASS: 246.0332
EXACT MASS: 244.9487686
INTERATOMIC DISTANCES

             Br   1      F   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    3.5398     0.0000 
   O   3    4.0693     2.0316     0.0000 
   O   4    5.2623     4.6176     2.6457     0.0000 
   N   5    3.5303     3.5022     2.0000     1.7320     0.0000 
   C   6    2.7152     2.6838     1.7321     2.6458     1.0001     0.0000 
   C   7    3.0693     1.7702     1.0001     3.0000     1.7321     1.0000 
   C   8    4.6529     3.0315     1.0000     1.7320     1.7320     2.0000 
   C   9    4.4273     3.6413     1.7320     1.0000     1.0000     1.7321 
   C  10    1.7702     3.0693     2.6903     3.4922     1.7603     1.0416 
   C  11    2.7152     1.0000     1.7603     4.0415     2.6903     1.7761 
   C  12    1.0000     2.7152     3.0694     4.4241     2.7088     1.8001 
   C  13    1.7701     1.7702     2.7088     4.6536     3.0694     2.0693 
   H  14    5.0669     2.9824     1.0812     2.1829     2.3451     2.5068 
   H  15    5.2033     3.6191     1.5968     1.4155     2.0295     2.5069 
   H  16    3.5801     4.0513     2.6200     1.8396     0.6200     1.4158 
   H  17    1.8859     3.6892     3.1811     3.5457     1.8710     1.4558 
   H  18    1.8858     1.8859     3.2062     5.2633     3.6893     2.6893 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.7761     3.0416     2.6799     0.0000 
   C  11    1.0416     2.6799     3.0416     2.0694     0.0000 
   C  12    2.0693     3.6767     3.5322     1.0417     1.8002     0.0000 
   C  13    1.8001     3.5322     3.6767     1.8002     1.0417     1.0416 
   H  14    2.0295     0.6200     1.5967     3.5408     2.8384     4.0730 
   H  15    2.3452     0.6200     1.0812     3.5372     3.2997     4.2421 
   H  16    2.2901     2.2901     1.4158     1.8548     3.1851     2.8838 
   H  17    2.3299     3.3912     2.8620     0.6199     2.6893     1.4559 
   H  18    2.3593     4.0814     4.2806     2.3594     1.4559     1.4558 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.7860     0.0000 
   H  15    4.1447     0.7971     0.0000 
   H  16    3.4192     2.9097     2.4959     0.0000 
   H  17    2.3593     3.9377     3.8235     1.7531     0.0000 
   H  18    0.6200     4.2871     4.6991     4.0334     2.8788     0.0000 




ATOMIC CHARGES
  Br   1   -0.0501386590
   F   2   -0.2015534396
   O   3   -0.4780190246
   O   4   -0.2717289795
   N   5   -0.2796637618
   C   6    0.0796274070
   C   7    0.1773397169
   C   8    0.1656912902
   C   9    0.2549257156
   C  10   -0.0227292411
   C  11    0.1677090750
   C  12    0.0225802653
   C  13   -0.0087082873
   H  14    0.0794918873
   H  15    0.0794918873
   H  16    0.1550164882
   H  17    0.0648279537
   H  18    0.0658397064


BOND ANGLES
   7    3    8  Car   O3   C3    120.001
   6    5    9  Car  Nam   C2    120.001
   6    5   16  Car  Nam   HC    119.998
   9    5   16   C2  Nam   HC    120.001
   5    6    7  Nam  Car  Car    119.998
   5    6   10  Nam  Car  Car    119.116
   7    6   10  Car  Car  Car    120.886
   3    7    6   O3  Car  Car    119.998
   3    7   11   O3  Car  Car    119.116
   6    7   11  Car  Car  Car    120.886
   3    8    9   O3   C3   C2    120.001
   3    8   14   O3   C3   HC     79.995
   3    8   15   O3   C3   HC    160.002
   9    8   14   C2   C3   HC    160.004
   9    8   15   C2   C3   HC     79.997
  14    8   15   HC   C3   HC     80.007
   4    9    5   O2   C2  Nam    119.999
   4    9    8   O2   C2   C3    120.001
   5    9    8  Nam   C2   C3    120.001
   6   10   12  Car  Car  Car    119.554
   6   10   17  Car  Car   HC    120.221
  12   10   17  Car  Car   HC    120.225
   2   11    7    F  Car  Car    120.222
   2   11   13    F  Car  Car    120.225
   7   11   13  Car  Car  Car    119.554
   1   12   10   Br  Car  Car    120.221
   1   12   13   Br  Car  Car    120.219
  10   12   13  Car  Car  Car    119.560
  11   13   12  Car  Car  Car    119.560
  11   13   18  Car  Car   HC    120.215
  12   13   18  Car  Car   HC    120.225


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