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4-Amino-3-bromobenzonitrile
4-Amino-3-bromobenzonitrile ID: API-36285
CAS:50397-74-5
Supplier:APIchem

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SMILES:Brc1c(N)ccc(c1)C#N	ChemMol.com
FORMULA: C7H5BrN2
MASS: 197.0320
EXACT MASS: 195.9636102
INTERATOMIC DISTANCES

             Br   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    2.0000     0.0000 
   N   3    4.3589     5.0000     0.0000 
   C   4    1.7320     1.0000     4.0000     0.0000 
   C   5    1.0000     1.7320     3.6055     1.0000     0.0000 
   C   6    2.6458     1.7321     3.6056     1.0001     1.7321     0.0000 
   C   7    2.6457     3.0000     2.0000     2.0000     1.7320     1.7321 
   C   8    1.7320     2.6457     2.6457     1.7320     1.0000     2.0000 
   C   9    3.0000     2.6458     2.6458     1.7321     2.0000     1.0000 
   C  10    3.4641     4.0000     1.0000     3.0000     2.6457     2.6458 
   H  11    3.1408     1.8397     4.0601     1.4158     2.2901     0.6200 
   H  12    1.8397     3.1407     2.6008     2.2900     1.4158     2.6200 
   H  13    3.6200     3.1408     2.6009     2.2901     2.6200     1.4158 
   H  14    2.6200     0.6201     5.3371     1.4158     2.2901     1.8397 
   H  15    1.7732     0.6200     5.3371     1.4158     1.8397     2.2901 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0001     1.7321     0.0000 
   C  10    1.0000     1.7320     1.7321     0.0000 
   H  11    2.2901     2.6200     1.4158     3.1408     0.0000 
   H  12    1.4157     0.6200     2.2901     1.8396     3.2400     0.0000 
   H  13    1.4158     2.2901     0.6200     1.8397     1.6200     2.8059 
   H  14    3.3533     3.1408     2.8292     4.3433     1.7320     3.6739 
   H  15    3.3533     2.8292     3.1408     4.3433     2.4522     3.2380 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    3.2380     0.0000 
   H  15    3.6739     1.0739     0.0000 



ATOMIC CHARGES
  Br   1   -0.0483566663
   N   2   -0.3571083181
   N   3   -0.1908687270
   C   4    0.0387646802
   C   5    0.0396919718
   C   6   -0.0387549050
   C   7    0.0529331648
   C   8   -0.0285887510
   C   9   -0.0425503110
   C  10    0.0991888603
   H  11    0.0636594271
   H  12    0.0641932387
   H  13    0.0630912567
   H  14    0.1423525394
   H  15    0.1423525394


BOND ANGLES
   4    2   14  Car  Npl   HC    119.997
   4    2   15  Car  Npl   HC    120.002
  14    2   15   HC  Npl   HC    120.001
   2    4    5  Npl  Car  Car    120.001
   2    4    6  Npl  Car  Car    119.998
   5    4    6  Car  Car  Car    120.001
   1    5    4   Br  Car  Car    119.999
   1    5    8   Br  Car  Car    120.001
   4    5    8  Car  Car  Car    120.001
   4    6    9  Car  Car  Car    119.998
   4    6   11  Car  Car   HC    120.000
   9    6   11  Car  Car   HC    120.002
   8    7    9  Car  Car  Car    120.001
   8    7   10  Car  Car   C1    120.001
   9    7   10  Car  Car   C1    119.998
   5    8    7  Car  Car  Car    120.001
   5    8   12  Car  Car   HC    120.002
   7    8   12  Car  Car   HC    119.998
   6    9    7  Car  Car  Car    119.998
   6    9   13  Car  Car   HC    120.002
   7    9   13  Car  Car   HC    120.000
   3   10    7   N1   C1  Car    179.974


TORSION ANGLES
  14    2    4    5    179.974
  14    2    4    6      0.026
  15    2    4    5      0.026
  15    2    4    6    179.974
   2    4    5    1      0.026
   2    4    5    8    179.974
   6    4    5    1    179.974
   6    4    5    8      0.026
   2    4    6    9    179.974
   2    4    6   11      0.026
   5    4    6    9      0.026
   5    4    6   11    179.974
   1    5    8    7    179.974
   1    5    8   12      0.026
   4    5    8    7      0.026
   4    5    8   12    179.974
   4    6    9    7      0.026
   4    6    9   13    179.974
  11    6    9    7    179.974
  11    6    9   13      0.026
   9    7    8    5      0.026
   9    7    8   12    179.974
  10    7    8    5    179.974
  10    7    8   12      0.026
   8    7    9    6      0.026
   8    7    9   13    179.974
  10    7    9    6    179.974
  10    7    9   13      0.026
   8    7   10    3    180.000
   9    7   10    3    180.000