Sign In Join Free

Products Information

3,3-Dimethylallyl bromide
3,3-Dimethylallyl bromide ID: API-42667
CAS:870-63-3
Supplier:APIchem

Get a quote


SMILES:BrCC=C(C)C	ChemMol.com
FORMULA: C5H9Br
MASS: 149.0290
EXACT MASS: 147.9887623
INTERATOMIC DISTANCES

             Br   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   C   2    2.6458     0.0000 
   C   3    1.7321     1.0000     0.0000 
   C   4    3.4641     1.0000     1.7320     0.0000 
   C   5    3.0000     1.0000     1.7320     1.7320     0.0000 
   C   6    1.0000     1.7321     1.0001     2.6458     2.0000     0.0000 
   H   7    1.8397     1.4158     0.6200     1.8396     2.2901     1.4158 
   H   8    3.1995     1.1766     1.5200     0.6200     2.1114     2.5121 
   H   9    4.0130     1.6199     2.2900     0.6200     2.2900     3.2380 
   H  10    3.8121     1.1766     2.1114     0.6200     1.5200     2.9083 
   H  11    3.5505     1.1766     2.1114     1.5200     0.6200     2.5559 
   H  12    3.3533     1.6200     2.2901     2.2901     0.6200     2.3716 
   H  13    2.4825     1.1766     1.5200     2.1114     0.6200     1.4956 
   H  14    1.5967     1.4156     1.0812     2.4060     1.4333     0.6199 
   H  15    1.0812     2.1829     1.5968     3.1512     2.1944     0.6199 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    1.4244     0.0000 
   H   9    2.2900     0.8768     0.0000 
   H  10    2.3470     1.2399     0.8768     0.0000 
   H  11    2.5889     2.0379     1.9721     1.1121     0.0000 
   H  12    2.8736     2.7145     2.8059     1.9721     0.8768     0.0000 
   H  13    2.1342     2.3520     2.7144     2.0379     1.2400     0.8768 
   H  14    1.6620     2.4199     3.0231     2.5475     2.0229     1.7578 
   H  15    2.0354     3.0828     3.7599     3.3355     2.8003     2.4188 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    0.8860     0.0000 
   H  15    1.5993     0.7970     0.0000 



ATOMIC CHARGES
  Br   1   -0.0873420557
   C   2   -0.0788393728
   C   3   -0.0749181317
   C   4   -0.0440248655
   C   5   -0.0440248655
   C   6    0.0216621774
   H   7    0.0579652092
   H   8    0.0274272295
   H   9    0.0274272295
   H  10    0.0274272295
   H  11    0.0274272295
   H  12    0.0274272295
   H  13    0.0274272295
   H  14    0.0424792638
   H  15    0.0424792638


BOND ANGLES
   3    2    4   C2   C2   C3    119.999
   3    2    5   C2   C2   C3    120.001
   4    2    5   C3   C2   C3    120.001
   2    3    6   C2   C2   C3    120.001
   2    3    7   C2   C2   HC    120.001
   6    3    7   C3   C2   HC    119.998
   2    4    8   C2   C3   HC     89.999
   2    4    9   C2   C3   HC    179.974
   2    4   10   C2   C3   HC     90.001
   8    4    9   HC   C3   HC     90.000
   8    4   10   HC   C3   HC    179.974
   9    4   10   HC   C3   HC     90.000
   2    5   11   C2   C3   HC     90.000
   2    5   12   C2   C3   HC    179.974
   2    5   13   C2   C3   HC     90.000
  11    5   12   HC   C3   HC     90.000
  11    5   13   HC   C3   HC    179.974
  12    5   13   HC   C3   HC     90.000
   1    6    3   Br   C3   C2    120.001
   1    6   14   Br   C3   HC    160.002
   1    6   15   Br   C3   HC     80.000
   3    6   14   C2   C3   HC     79.997
   3    6   15   C2   C3   HC    159.999
  14    6   15   HC   C3   HC     80.002


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