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2-(bromomethyl)-1-chloro-3-nitro-benzene
2-(bromomethyl)-1-chloro-3-nitro-benzene ID: AN-40151
CAS:56433-01-3
Supplier:AN PharmaTech Co Ltd

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SMILES:BrCc1c([N+](=O)[O-])cccc1Cl	91858
FORMULA: C7H5BrClNO2
MASS: 250.4771
EXACT MASS: 248.9192181
INTERATOMIC DISTANCES

             Br   1     Cl   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Cl   2    1.7320     0.0000 
   O   3    4.0000     4.3589     0.0000 
   O   4    2.6458     3.6055     1.7320     0.0000 
   N   5    3.0000     3.4641     1.0000     1.0000     0.0000 
   C   6    1.7320     1.7320     2.6458     2.0000     1.7321     0.0000 
   C   7    2.6458     2.6458     1.7320     1.7320     1.0000     1.0001 
   C   8    2.0000     1.0000     3.4641     3.0000     2.6458     1.0000 
   C   9    1.0000     2.0000     3.0000     1.7321     2.0000     1.0000 
   C  10    3.4641     3.0000     2.0000     2.6457     1.7320     1.7321 
   C  11    3.0000     1.7320     3.6055     3.6056     3.0000     1.7320 
   C  12    3.6055     2.6457     3.0000     3.4641     2.6458     2.0000 
   H  13    1.0813     2.5068     3.1671     1.6278     2.1943     1.5967 
   H  14    1.5968     2.5068     2.4267     1.1267     1.4332     1.0812 
   H  15    4.0130     3.6200     1.7732     2.8292     1.8397     2.2901 
   H  16    3.3533     1.8397     4.2100     4.2100     3.6200     2.2900 
   H  17    4.2100     3.1407     3.3533     4.0131     3.1408     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7321     1.7320     0.0000 
   C  10    1.0000     2.0000     2.6458     0.0000 
   C  11    2.0000     1.0000     2.6457     1.7321     0.0000 
   C  12    1.7321     1.7320     3.0000     1.0001     1.0000     0.0000 
   H  13    2.1829     2.3451     0.6200     3.1512     3.2657     3.5889 
   H  14    1.4155     2.0295     0.6200     2.4059     2.8113     2.9561 
   H  15    1.4158     2.6200     3.1408     0.6200     2.2901     1.4158 
   H  16    2.6200     1.4158     3.1407     2.2901     0.6200     1.4157 
   H  17    2.2901     2.2901     3.6200     1.4158     1.4158     0.6200 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    3.5955     2.8161     0.0000 
   H  16    3.7574     3.3700     2.8059     0.0000 
   H  17    4.2079     3.5650     1.6200     1.6199     0.0000 



ATOMIC CHARGES
  Br   1   -0.0864559610
  Cl   2   -0.0830121420
   O   3   -0.5760312672
   O   4    0.0414510200
   N   5    0.0799529241
   C   6    0.0582367617
   C   7    0.2784634181
   C   8    0.0513798483
   C   9    0.0362397038
   C  10    0.0159882107
   C  11   -0.0426740739
   C  12   -0.0539533841
   H  13    0.0433278330
   H  14    0.0433278330
   H  15    0.0685277641
   H  16    0.0632208651
   H  17    0.0620106462


BOND ANGLES
   3    5    4   O-  Ntr   O2    120.001
   3    5    7   O-  Ntr  Car    119.999
   4    5    7   O2  Ntr  Car    120.001
   7    6    8  Car  Car  Car    120.001
   7    6    9  Car  Car   C3    119.998
   8    6    9  Car  Car   C3    120.001
   5    7    6  Ntr  Car  Car    120.001
   5    7   10  Ntr  Car  Car    120.001
   6    7   10  Car  Car  Car    119.998
   2    8    6   Cl  Car  Car    119.999
   2    8   11   Cl  Car  Car    120.001
   6    8   11  Car  Car  Car    120.001
   1    9    6   Br   C3  Car    120.001
   1    9   13   Br   C3   HC     80.004
   1    9   14   Br   C3   HC    160.002
   6    9   13  Car   C3   HC    159.996
   6    9   14  Car   C3   HC     79.997
  13    9   14   HC   C3   HC     79.999
   7   10   12  Car  Car  Car    119.998
   7   10   15  Car  Car   HC    120.002
  12   10   15  Car  Car   HC    120.000
   8   11   12  Car  Car  Car    120.001
   8   11   16  Car  Car   HC    120.002
  12   11   16  Car  Car   HC    119.998
  10   12   11  Car  Car  Car    120.001
  10   12   17  Car  Car   HC    119.998
  11   12   17  Car  Car   HC    120.001


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