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4-Bromo-3-picoline HCl
4-Bromo-3-picoline HCl ID: B184542
CAS:40899-37-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(Br)ccnc1)C.Cl	
FORMULA: C6H7BrClN
MASS: 208.4835
EXACT MASS: 206.9450389
INTERATOMIC DISTANCES

              C   1      C   2      N   3     Br   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7463     0.0000 
   N   3    1.2956     1.4875     0.0000 
  Br   4    1.2948     0.7459     2.2333     0.0000 
   C   5    1.2917     0.7432     1.2843     1.2853     0.0000 
   C   6    0.7500     1.2921     0.7483     1.9768     1.4895     0.0000 
  Cl   7    2.3620     3.0028     3.2932     3.1370     3.6500     2.5491 
   C   8    1.4936     1.2879     0.7411     1.9659     0.7417     1.2917 
   C   9    0.7396     1.2875     1.9736     1.4946     1.9669     1.2931 
   H  10    1.6175     2.2537     2.6282     2.4258     2.9021     1.8802 

             Cl   7      C   8      C   9      H  10
              --------------------------------------------
  Cl   7    0.0000 
   C   8    3.7732     0.0000 
   C   9    1.7180     2.2333     0.0000 
   H  10    0.7500     3.0557     0.9723     0.0000 



ATOMIC CHARGES
   C   1    0.0035315736
   C   2    0.0336378138
   N   3   -0.2426164104
  Br   4   -0.0492259346
   C   5    0.0270550073
   C   6    0.0950739977
  Cl   7   -0.1453996612
   C   8    0.0993685771
   C   9    0.0331753755
   H  10    0.1453996612


BOND ANGLES
   2    1    6  Car  Car  Car    119.430
   2    1    9  Car  Car   C3    120.105
   6    1    9  Car  Car   C3    120.466
   1    2    4  Car  Car   Br    120.390
   1    2    5  Car  Car  Car    120.269
   4    2    5   Br  Car  Car    119.341
   6    3    8  Car  Nar  Car    120.276
   2    5    8  Car  Car  Car    120.301
   1    6    3  Car  Car  Nar    119.703
   3    8    5  Nar  Car  Car    120.021


TORSION ANGLES
   4    2    1    6    179.974
   4    2    1    9      0.026
   5    2    1    6      0.026
   5    2    1    9    179.974
   8    3    6    1      0.026
   8    5    2    1      0.026
   8    5    2    4    179.974
   3    6    1    2      0.026
   3    6    1    9    179.974
   5    8    3    6      0.026
   2    5    8    3      0.026