Sign In Join Free

Products Information

2-bromo-1-(pyridin-2-yl)ethanone hydrobromide
2-bromo-1-(pyridin-2-yl)ethanone hydrobromide
ID: BP-12046
CAS:17570-98-8
Supplier:BroadPharm

Get a quote


SMILES:C(=O)(c1ncccc1)CBr.Br	
FORMULA: C7H7Br2NO
MASS: 280.9446
EXACT MASS: 278.8894378
INTERATOMIC DISTANCES

              C   1      C   2      N   3      O   4     Br   5     Br   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.1779     0.0000 
   N   3    2.0417     1.1799     0.0000 
   O   4    1.1792     2.0425     2.3592     0.0000 
  Br   5    1.9163     1.8746     1.3569     1.4718     0.0000 
  Br   6    2.0458     3.1225     4.0875     2.3578     3.7227     0.0000 
   C   7    1.1778     2.0417     3.1191     2.0384     3.0827     1.1814 
   C   8    3.1183     2.0416     1.1799     3.5391     2.4211     5.1420 
   C   9    2.0405     1.1792     2.0440     3.1191     3.0329     3.5392 
   C  10    3.5356     2.3577     2.0440     4.2523     3.3980     5.4052 
   C  11    3.1162     2.0404     2.3584     4.0829     3.6333     4.7170 

              C   7      C   8      C   9      C  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    4.0833     0.0000 
   C   9    2.3578     2.3577     0.0000 
   C  10    4.2502     1.1792     2.0416     0.0000 
   C  11    3.5356     2.0404     1.1778     1.1778     0.0000 



ATOMIC CHARGES
   C   1    0.2019310457
   C   2    0.1167637393
   N   3   -0.2409221311
   O   4   -0.2887991729
  Br   5    0.0000000000
  Br   6   -0.0719147548
   C   7    0.1380023197
   C   8    0.0989341331
   C   9    0.0220899475
   C  10    0.0206823102
   C  11    0.0032325633


BOND ANGLES
   2    1    4  Car   C2   O2    120.118
   2    1    7  Car   C2   C3    120.159
   4    1    7   O2   C2   C3    119.722
   1    2    3   C2  Car  Nar    119.982
   1    2    9   C2  Car  Car    119.919
   3    2    9  Nar  Car  Car    120.098
   2    3    8  Car  Nar  Car    119.803
   1    7    6   C2   C3   Br    120.258
   3    8   10  Nar  Car  Car    120.098
   2    9   11  Car  Car  Car    119.922
   8   10   11  Car  Car  Car    119.922
   9   11   10  Car  Car  Car    120.157


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