Sign In Join Free

Products Information

2-bromo-3-methyl-butanoic acid
2-bromo-3-methyl-butanoic acid ID: AN-45966
CAS:565-74-2
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:BrC(C(C)C)C(=O)O	11268
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    2.0000     0.0000 
   O   3    2.6458     1.7320     0.0000 
   C   4    1.7320     2.6458     2.0000     0.0000 
   C   5    1.0000     1.7321     1.7321     1.0000     0.0000 
   C   6    2.0000     3.4641     3.0000     1.0000     1.7320     0.0000 
   C   7    2.6457     3.0000     1.7321     1.0000     1.7320     1.7320 
   C   8    1.7321     1.0000     1.0000     1.7321     1.0001     2.6458 
   H   9    1.2346     2.6009     2.3716     0.6200     0.8743     0.8743 
   H  10    0.9341     1.0828     1.9294     1.8500     0.8501     2.5045 
   H  11    2.5557     3.8121     3.0634     1.1766     2.1114     0.6200 
   H  12    2.3715     4.0130     3.6200     1.6199     2.2900     0.6200 
   H  13    1.4955     3.1995     3.0634     1.1766     1.5200     0.6200 
   H  14    2.5121     2.4825     1.1121     1.1766     1.5200     2.1114 
   H  15    3.2380     3.3533     1.8397     1.6200     2.2901     2.2901 
   H  16    2.9083     3.5505     2.3521     1.1766     2.1114     1.5200 
   H  17    2.6200     0.6200     1.8396     3.1408     2.2901     4.0130 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   H   9    1.6200     1.8397     0.0000 
   H  10    2.5045     0.9341     1.6310     0.0000 
   H  11    1.5200     2.9083     1.3470     2.9400     0.0000 
   H  12    2.2900     3.2380     1.4157     3.0073     0.8768     0.0000 
   H  13    2.1114     2.5121     0.6949     2.1611     1.2399     0.8768 
   H  14    0.6200     1.4956     1.7346     2.1611     2.0379     2.7144 
   H  15    0.6200     2.3716     2.2400     3.0073     1.9721     2.8059 
   H  16    0.6200     2.5559     1.7346     2.9400     1.1121     1.9721 
   H  17    3.3533     1.4157     3.1644     1.6999     4.3170     4.5801 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.3520     0.0000 
   H  15    2.7145     0.8768     0.0000 
   H  16    2.0379     1.2400     0.8768     0.0000 
   H  17    3.7869     2.7823     3.6200     3.9391     0.0000 



ATOMIC CHARGES
  Br   1   -0.0759159652
   O   2   -0.4798389436
   O   3   -0.2497562848
   C   4   -0.0240153893
   C   5    0.1137872292
   C   6   -0.0611452745
   C   7   -0.0611452745
   C   8    0.3186489348
   H   9    0.0311359055
   H  10    0.0534899075
   H  11    0.0232781046
   H  12    0.0232781046
   H  13    0.0232781046
   H  14    0.0232781046
   H  15    0.0232781046
   H  16    0.0232781046
   H  17    0.2950865272


BOND ANGLES
   8    2   17   C2   O3   HO    119.998
   5    4    6   C3   C3   C3    119.999
   5    4    7   C3   C3   C3    120.001
   5    4    9   C3   C3   HC     59.999
   6    4    7   C3   C3   C3    120.001
   6    4    9   C3   C3   HC     59.999
   7    4    9   C3   C3   HC    179.974
   1    5    4   Br   C3   C3    120.001
   1    5    8   Br   C3   C2    119.998
   1    5   10   Br   C3   HC     60.003
   4    5    8   C3   C3   C2    120.001
   4    5   10   C3   C3   HC    179.974
   8    5   10   C2   C3   HC     59.995
   4    6   11   C3   C3   HC     90.001
   4    6   12   C3   C3   HC    179.974
   4    6   13   C3   C3   HC     89.999
  11    6   12   HC   C3   HC     90.000
  11    6   13   HC   C3   HC    179.974
  12    6   13   HC   C3   HC     90.000
   4    7   14   C3   C3   HC     90.000
   4    7   15   C3   C3   HC    179.974
   4    7   16   C3   C3   HC     90.000
  14    7   15   HC   C3   HC     90.000
  14    7   16   HC   C3   HC    179.974
  15    7   16   HC   C3   HC     90.000
   2    8    3   O3   C2   O2    120.001
   2    8    5   O3   C2   C3    120.001
   3    8    5   O2   C2   C3    119.998


TORSION ANGLES
  17    2    8    3      0.026
  17    2    8    5    179.974
   6    4    5    1      0.026
   6    4    5    8    179.974
   6    4    5   10    179.974
   7    4    5    1    179.974
   7    4    5    8      0.026
   7    4    5   10      0.026
   9    4    5    1      0.026
   9    4    5    8    179.974
   9    4    5   10    179.974
   5    4    6   11    179.974
   5    4    6   12      0.026
   5    4    6   13      0.026
   7    4    6   11      0.026
   7    4    6   12    179.974
   7    4    6   13    179.974
   9    4    6   11    179.974
   9    4    6   12      0.026
   9    4    6   13      0.026
   5    4    7   14      0.026
   5    4    7   15    180.000
   5    4    7   16    179.974
   6    4    7   14    179.974
   6    4    7   15    180.000
   6    4    7   16      0.026
   9    4    7   14    180.000
   9    4    7   15    180.000
   9    4    7   16    180.000
   1    5    8    2      0.026
   1    5    8    3    179.974
   4    5    8    2    179.974
   4    5    8    3      0.026
  10    5    8    2      0.026
  10    5    8    3    179.974


CHIRAL ATOMS
  10    5    8    3    179.974