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3-Bromobenzyl chloride
3-Bromobenzyl chloride ID: API-42894
CAS:932-77-4
Supplier:APIchem

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SMILES:Brc1cc(ccc1)CCl	ChemMol.com
FORMULA: C7H6BrCl
MASS: 205.4795
EXACT MASS: 203.9341399
INTERATOMIC DISTANCES

             Br   1     Cl   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Cl   2    4.3589     0.0000 
   C   3    2.6457     1.7321     0.0000 
   C   4    1.7320     2.6458     1.0000     0.0000 
   C   5    3.0000     2.0000     1.0001     1.7321     0.0000 
   C   6    3.4641     1.0001     1.0000     1.7320     1.7321     0.0000 
   C   7    1.0000     3.4641     1.7320     1.0000     2.0000     2.6457 
   C   8    2.6458     3.0000     1.7321     2.0000     1.0000     2.6458 
   C   9    1.7320     3.6056     2.0000     1.7320     1.7321     3.0000 
   H  10    1.8397     2.8292     1.4157     0.6200     2.2901     1.8396 
   H  11    3.6200     1.7732     1.4158     2.2901     0.6200     1.8397 
   H  12    3.8917     1.0813     1.5967     2.1829     2.3451     0.6200 
   H  13    3.1021     1.5968     1.0812     1.4155     2.0295     0.6199 
   H  14    3.1408     3.3533     2.2901     2.6200     1.4158     3.1408 
   H  15    1.8396     4.2101     2.6200     2.2901     2.2901     3.6200 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   H  10    1.4158     2.6200     2.2900     0.0000 
   H  11    2.6200     1.4158     2.2901     2.8059     0.0000 
   H  12    3.1512     3.2657     3.5889     2.1355     2.3980     0.0000 
   H  13    2.4059     2.8113     2.9560     1.3414     2.2859     0.7971 
   H  14    2.2901     0.6200     1.4158     3.2400     1.6200     3.7574 
   H  15    1.4158     1.4158     0.6200     2.8059     2.8059     4.2079 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    3.3700     0.0000 
   H  15    3.5650     1.6200     0.0000 



ATOMIC CHARGES
  Br   1   -0.0502820997
  Cl   2   -0.1203964546
   C   3   -0.0317395800
   C   4   -0.0434441054
   C   5   -0.0573763961
   C   6    0.0476457838
   C   7    0.0181731553
   C   8   -0.0604224786
   C   9   -0.0477406339
   H  10    0.0631627554
   H  11    0.0620656085
   H  12    0.0478498230
   H  13    0.0478498230
   H  14    0.0617995265
   H  15    0.0628552727


BOND ANGLES
   4    3    5  Car  Car  Car    120.001
   4    3    6  Car  Car   C3    120.001
   5    3    6  Car  Car   C3    119.998
   3    4    7  Car  Car  Car    120.001
   3    4   10  Car  Car   HC    119.998
   7    4   10  Car  Car   HC    120.002
   3    5    8  Car  Car  Car    119.998
   3    5   11  Car  Car   HC    120.000
   8    5   11  Car  Car   HC    120.002
   2    6    3   Cl   C3  Car    119.998
   2    6   12   Cl   C3   HC     79.998
   2    6   13   Cl   C3   HC    160.007
   3    6   12  Car   C3   HC    160.004
   3    6   13  Car   C3   HC     79.995
  12    6   13   HC   C3   HC     80.009
   1    7    4   Br  Car  Car    120.001
   1    7    9   Br  Car  Car    119.999
   4    7    9  Car  Car  Car    120.001
   5    8    9  Car  Car  Car    119.998
   5    8   14  Car  Car   HC    120.002
   9    8   14  Car  Car   HC    120.000
   7    9    8  Car  Car  Car    120.001
   7    9   15  Car  Car   HC    120.001
   8    9   15  Car  Car   HC    119.998


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