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2-Bromo-5-phenylpyridine
2-Bromo-5-phenylpyridine ID: API-28630
CAS:107351-82-6
Supplier:APIchem

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SMILES:Brc1ncc(c2ccccc2)cc1	ChemMol.com
FORMULA: C11H8BrN
MASS: 234.0919
EXACT MASS: 232.9840113
INTERATOMIC DISTANCES

             Br   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    1.7320     0.0000 
   C   3    4.0000     2.6457     0.0000 
   C   4    3.0000     1.7320     1.0000     0.0000 
   C   5    4.5826     3.0000     1.0000     1.7320     0.0000 
   C   6    4.5826     3.4641     1.0000     1.7320     1.7320     0.0000 
   C   7    2.6457     2.0000     1.7320     1.0000     2.6457     2.0000 
   C   8    2.6457     1.0000     1.7320     1.0000     2.0000     2.6457 
   C   9    5.5678     4.0000     1.7320     2.6457     1.0000     2.0000 
   C  10    5.5678     4.3589     1.7320     2.6457     2.0000     1.0000 
   C  11    6.0000     4.5826     2.0000     3.0000     1.7320     1.7320 
   C  12    1.7320     1.7320     2.6457     1.7320     3.4641     3.0000 
   C  13    1.0000     1.0000     3.0000     2.0000     3.6055     3.6055 
   H  14    4.4186     2.7431     1.4157     1.8396     0.6200     2.2900 
   H  15    4.4187     3.5192     1.4158     1.8397     2.2901     0.6201 
   H  16    3.1408     2.6200     1.8397     1.4158     2.8292     1.7733 
   H  17    3.1407     1.4158     1.8396     1.4157     1.7732     2.8291 
   H  18    5.9770     4.3433     2.2900     3.1407     1.4158     2.6199 
   H  19    5.9770     4.8708     2.2901     3.1408     2.6200     1.4158 
   H  20    6.6200     5.1927     2.6200     3.6200     2.2901     2.2901 
   H  21    1.8397     2.2901     3.1408     2.2901     4.0130     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    3.4641     3.0000     0.0000 
   C  10    3.0000     3.4641     1.7320     0.0000 
   C  11    3.6055     3.6055     1.0000     1.0000     0.0000 
   C  12    1.0000     2.0000     4.3589     4.0000     4.5826     0.0000 
   C  13    1.7320     1.7320     4.5826     4.5826     5.0000     1.0000 
   H  14    2.8291     1.7732     1.4158     2.6199     2.2900     3.5191 
   H  15    1.7733     2.8292     2.6200     1.4158     2.2901     2.7431 
   H  16    0.6201     2.2901     3.5192     2.7431     3.4849     1.4158 
   H  17    2.2900     0.6200     2.7431     3.5191     3.4849     2.6199 
   H  18    4.0130     3.3533     0.6200     2.2900     1.4157     4.8707 
   H  19    3.3533     4.0130     2.2901     0.6201     1.4158     4.3433 
   H  20    4.2100     4.2100     1.4158     1.4158     0.6200     5.1927 
   H  21    1.4158     2.6200     4.8708     4.3433     5.0104     0.6201 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.4849     0.0000 
   H  15    3.4849     2.8059     0.0000 
   H  16    2.2901     3.1269     1.3800     0.0000 
   H  17    2.2900     1.3800     3.1269     2.8059     0.0000 
   H  18    5.0104     1.6200     3.2400     4.1077     3.0000     0.0000 
   H  19    5.0104     3.2400     1.6200     3.0000     4.1077     2.8059 
   H  20    5.6200     2.8059     2.8059     4.0601     4.0601     1.6199 
   H  21    1.4158     4.1077     3.0000     1.6200     3.2400     5.4053 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    4.6200     5.6083     0.0000 



ATOMIC CHARGES
  Br   1   -0.0287217334
   N   2   -0.2476430836
   C   3   -0.0164363383
   C   4    0.0002977549
   C   5   -0.0539834487
   C   6   -0.0539834487
   C   7   -0.0500751608
   C   8    0.0365282330
   C   9   -0.0611835289
   C  10   -0.0611835289
   C  11   -0.0617225878
   C  12   -0.0287047627
   C  13    0.1062757862
   H  14    0.0623622812
   H  15    0.0623622812
   H  16    0.0624881444
   H  17    0.0835952288
   H  18    0.0617760808
   H  19    0.0617760808
   H  20    0.0617585856
   H  21    0.0644171649


BOND ANGLES
   8    2   13  Car  Nar  Car    120.001
   4    3    5  Car  Car  Car    120.001
   4    3    6  Car  Car  Car    120.001
   5    3    6  Car  Car  Car    119.999
   3    4    7  Car  Car  Car    120.001
   3    4    8  Car  Car  Car    120.001
   7    4    8  Car  Car  Car    119.999
   3    5    9  Car  Car  Car    120.001
   3    5   14  Car  Car   HC    119.998
   9    5   14  Car  Car   HC    120.002
   3    6   10  Car  Car  Car    120.001
   3    6   15  Car  Car   HC    120.002
  10    6   15  Car  Car   HC    119.997
   4    7   12  Car  Car  Car    120.001
   4    7   16  Car  Car   HC    120.002
  12    7   16  Car  Car   HC    119.997
   2    8    4  Nar  Car  Car    120.001
   2    8   17  Nar  Car   HC    120.002
   4    8   17  Car  Car   HC    119.998
   5    9   11  Car  Car  Car    120.001
   5    9   18  Car  Car   HC    120.002
  11    9   18  Car  Car   HC    119.998
   6   10   11  Car  Car  Car    120.001
   6   10   19  Car  Car   HC    119.997
  11   10   19  Car  Car   HC    120.002
   9   11   10  Car  Car  Car    119.999
   9   11   20  Car  Car   HC    120.001
  10   11   20  Car  Car   HC    120.001
   7   12   13  Car  Car  Car    120.001
   7   12   21  Car  Car   HC    119.997
  13   12   21  Car  Car   HC    120.002
   1   13    2   Br  Car  Nar    120.001
   1   13   12   Br  Car  Car    120.001
   2   13   12  Nar  Car  Car    119.999


TORSION ANGLES
  13    2    8    4      0.026
  13    2    8   17    179.974
   8    2   13    1    179.974
   8    2   13   12      0.026
   5    3    4    7    179.974
   5    3    4    8      0.026
   6    3    4    7      0.026
   6    3    4    8    179.974
   4    3    5    9    179.974
   4    3    5   14      0.026
   6    3    5    9      0.026
   6    3    5   14    179.974
   4    3    6   10    179.974
   4    3    6   15      0.026
   5    3    6   10      0.026
   5    3    6   15    179.974
   3    4    7   12    179.974
   3    4    7   16      0.026
   8    4    7   12      0.026
   8    4    7   16    179.974
   3    4    8    2    179.974
   3    4    8   17      0.026
   7    4    8    2      0.026
   7    4    8   17    179.974
   3    5    9   11      0.026
   3    5    9   18    179.974
  14    5    9   11    179.974
  14    5    9   18      0.026
   3    6   10   11      0.026
   3    6   10   19    179.974
  15    6   10   11    179.974
  15    6   10   19      0.026
   4    7   12   13      0.026
   4    7   12   21    179.974
  16    7   12   13    179.974
  16    7   12   21      0.026
   5    9   11   10      0.026
   5    9   11   20    179.974
  18    9   11   10    179.974
  18    9   11   20      0.026
   6   10   11    9      0.026
   6   10   11   20    179.974
  19   10   11    9    179.974
  19   10   11   20      0.026
   7   12   13    1    179.974
   7   12   13    2      0.026
  21   12   13    1      0.026
  21   12   13    2    179.974