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3-Bromo-2-cyanopyridine
3-Bromo-2-cyanopyridine ID: API-35135
CAS:55758-02-6
Supplier:APIchem

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SMILES:Brc1cccnc1C#N	ChemMol.com
FORMULA: C6H3BrN2
MASS: 183.0054
EXACT MASS: 181.9479601
INTERATOMIC DISTANCES

             Br   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    2.6458     0.0000 
   N   3    2.6457     2.6458     0.0000 
   C   4    1.0000     1.7321     2.6457     0.0000 
   C   5    1.7321     2.0000     3.6056     1.0001     0.0000 
   C   6    1.7320     1.0001     2.0000     1.0000     1.7321     0.0000 
   C   7    2.6458     1.7320     4.0000     1.7321     1.0000     2.0000 
   C   8    3.0000     1.0000     3.6055     2.0000     1.7320     1.7321 
   C   9    2.0000     1.7321     1.0000     1.7320     2.6458     1.0000 
   H  10    1.8397     2.6200     4.0601     1.4158     0.6200     2.2901 
   H  11    3.1408     2.2900     4.6200     2.2901     1.4157     2.6200 
   H  12    3.6200     1.4157     4.0601     2.6200     2.2900     2.2901 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.0000     2.6458     0.0000 
   H  10    1.4158     2.2901     3.1408     0.0000 
   H  11    0.6200     1.4158     3.6200     1.6199     0.0000 
   H  12    1.4158     0.6200     3.1408     2.8059     1.6200     0.0000 




ATOMIC CHARGES
  Br   1   -0.0473632105
   N   2   -0.2435208336
   N   3   -0.1892432624
   C   4    0.0536840728
   C   5   -0.0435815183
   C   6    0.1538910334
   C   7   -0.0424661785
   C   8    0.0291127545
   C   9    0.1202202953
   H  10    0.0629876255
   H  11    0.0632988376
   H  12    0.0829803841


BOND ANGLES
   6    2    8  Car  Nar  Car    120.001
   1    4    5   Br  Car  Car    120.001
   1    4    6   Br  Car  Car    120.001
   5    4    6  Car  Car  Car    119.998
   4    5    7  Car  Car  Car    120.001
   4    5   10  Car  Car   HC    119.998
   7    5   10  Car  Car   HC    120.001
   2    6    4  Nar  Car  Car    119.998
   2    6    9  Nar  Car   C1    120.001
   4    6    9  Car  Car   C1    120.001
   5    7    8  Car  Car  Car    120.001
   5    7   11  Car  Car   HC    119.998
   8    7   11  Car  Car   HC    120.002
   2    8    7  Nar  Car  Car    120.001
   2    8   12  Nar  Car   HC    119.998
   7    8   12  Car  Car   HC    120.002
   3    9    6   N1   C1  Car    179.974


TORSION ANGLES
   8    2    6    4      0.026
   8    2    6    9    179.974
   6    2    8    7      0.026
   6    2    8   12    179.974
   1    4    5    7    179.974
   1    4    5   10      0.026
   6    4    5    7      0.026
   6    4    5   10    179.974
   1    4    6    2    179.974
   1    4    6    9      0.026
   5    4    6    2      0.026
   5    4    6    9    179.974
   4    5    7    8      0.026
   4    5    7   11    179.974
  10    5    7    8    179.974
  10    5    7   11      0.026
   2    6    9    3    180.000
   4    6    9    3    180.000
   5    7    8    2      0.026
   5    7    8   12    179.974
  11    7    8    2    179.974
  11    7    8   12      0.026