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5-Bromovaleric acid
5-Bromovaleric acid ID: API-45175
CAS:2067-33-6
Supplier:APIchem

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SMILES:BrCCCCC(=O)O	ChemMol.com
FORMULA: C5H9BrO2
MASS: 181.0278
EXACT MASS: 179.9785915
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    5.1962     0.0000 
   O   3    4.5826     1.7321     0.0000 
   C   4    2.6458     2.6458     2.0000     0.0000 
   C   5    1.7321     3.4641     2.9999     1.0000     0.0000 
   C   6    3.4641     1.7321     1.7320     1.0000     1.7320     0.0000 
   C   7    1.0000     4.3590     3.6055     1.7321     1.0001     2.6458 
   C   8    4.3589     1.0001     1.0000     1.7320     2.6457     1.0000 
   H   9    3.1512     2.4060     1.4332     0.6199     1.5967     1.0812 
   H  10    2.4060     3.1512     2.1943     0.6199     1.0812     1.5967 
   H  11    1.4156     3.8918     3.5889     1.5968     0.6201     2.1829 
   H  12    2.1829     3.1022     2.9561     1.0813     0.6200     1.4156 
   H  13    3.1022     2.1829     2.3451     1.0813     1.4156     0.6200 
   H  14    3.8917     1.4157     2.0296     1.5967     2.1828     0.6200 
   H  15    1.5968     4.0507     3.1101     1.4155     1.0812     2.4059 
   H  16    1.0812     4.8282     3.8981     2.1829     1.5968     3.1512 
   H  17    5.7415     0.6200     1.8397     3.1408     4.0130     2.2901 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   H   9    2.1829     1.4155     0.0000 
   H  10    1.4156     2.1828     0.7970     0.0000 
   H  11    1.0813     3.1512     2.2064     1.6889     0.0000 
   H  12    1.5968     2.4059     1.6888     1.4515     0.7971     0.0000 
   H  13    2.4060     1.5967     1.4515     1.6888     1.7321     0.9350 
   H  14    3.1512     1.0813     1.6888     2.2063     2.5291     1.7320 
   H  15    0.6200     3.1021     1.7320     0.9350     1.4515     1.6888 
   H  16    0.6199     3.8917     2.5291     1.7321     1.6888     2.2064 
   H  17    4.8708     1.4158     2.8161     3.5955     4.4691     3.6870 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.7970     0.0000 
   H  15    2.3121     2.9752     0.0000 
   H  16    2.9753     3.6917     0.7971     0.0000 
   H  17    2.7806     2.0285     4.5177     5.3074     0.0000 



ATOMIC CHARGES
  Br   1   -0.0917577668
   O   2   -0.4806105310
   O   3   -0.2510215974
   C   4   -0.0422392084
   C   5   -0.0429228923
   C   6    0.0448014900
   C   7    0.0033554935
   C   8    0.3046923681
   H   9    0.0270642773
   H  10    0.0270642773
   H  11    0.0273272678
   H  12    0.0273272678
   H  13    0.0377415312
   H  14    0.0377415312
   H  15    0.0381926711
   H  16    0.0381926711
   H  17    0.2950511493


BOND ANGLES
   8    2   17   C2   O3   HO    120.000
   5    4    6   C3   C3   C3    119.999
   5    4    9   C3   C3   HC    160.002
   5    4   10   C3   C3   HC     80.000
   6    4    9   C3   C3   HC     80.000
   6    4   10   C3   C3   HC    160.002
   9    4   10   HC   C3   HC     80.002
   4    5    7   C3   C3   C3    120.001
   4    5   11   C3   C3   HC    160.003
   4    5   12   C3   C3   HC     80.006
   7    5   11   C3   C3   HC     79.996
   7    5   12   C3   C3   HC    159.993
  11    5   12   HC   C3   HC     79.997
   4    6    8   C3   C3   C2    119.999
   4    6   13   C3   C3   HC     80.006
   4    6   14   C3   C3   HC    159.996
   8    6   13   C2   C3   HC    159.996
   8    6   14   C2   C3   HC     80.006
  13    6   14   HC   C3   HC     79.990
   1    7    5   Br   C3   C3    120.001
   1    7   15   Br   C3   HC    160.009
   1    7   16   Br   C3   HC     80.000
   5    7   15   C3   C3   HC     79.990
   5    7   16   C3   C3   HC    159.999
  15    7   16   HC   C3   HC     80.009
   2    8    3   O3   C2   O2    119.998
   2    8    6   O3   C2   C3    120.001
   3    8    6   O2   C2   C3    120.001


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