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Diethyl 2,5-dibromohexanedioate
Diethyl 2,5-dibromohexanedioate ID: API-42658
CAS:869-10-3
Supplier:APIchem

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SMILES:BrC(CCC(Br)C(=O)OCC)C(=O)OCC	ChemMol.com
FORMULA: C10H16Br2O4
MASS: 360.0396
EXACT MASS: 357.9415330
INTERATOMIC DISTANCES

             Br   1     Br   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Br   2    3.6056     0.0000 
   O   3    2.0000     4.5826     0.0000 
   O   4    4.5826     2.0000     6.0828     0.0000 
   O   5    2.6457     3.4641     1.7320     5.2915     0.0000 
   O   6    3.4641     2.6457     5.2915     1.7321     5.0000     0.0000 
   C   7    1.7320     2.0000     2.6457     3.4642     2.0000     3.0000 
   C   8    2.0000     1.7320     3.4641     2.6458     3.0000     2.0000 
   C   9    1.0000     3.0000     1.7320     4.3590     1.7320     3.6055 
   C  10    3.0000     1.0000     4.3589     1.7321     3.6055     1.7320 
   C  11    3.6055     1.7320     5.1961     1.0001     4.5826     1.0000 
   C  12    1.7320     3.6055     1.0000     5.1962     1.0000     4.5826 
   C  13    3.0000     5.2915     1.0001     6.9283     2.0000     6.2450 
   C  14    5.2915     3.0000     6.9282     1.0000     6.2450     2.0000 
   C  15    6.2450     3.6055     7.8102     1.7320     7.0000     3.0000 
   C  16    3.6055     6.2450     1.7321     7.8103     3.0000     7.0000 
   H  17    2.1944     2.0295     3.8917     2.4060     3.5888     1.4332 
   H  18    1.4332     2.3451     3.1021     3.1513     2.9560     2.1944 
   H  19    2.0295     2.1944     2.4059     3.8918     1.4332     3.5888 
   H  20    2.3451     1.4332     3.1512     3.1022     2.1944     2.9560 
   H  21    0.9341     2.6782     2.5044     3.7112     2.5045     2.7879 
   H  22    2.6782     0.9341     3.7111     2.5045     2.7879     2.5045 
   H  23    5.6193     3.5888     7.3421     1.5967     6.7558     2.1944 
   H  24    4.8263     2.9560     6.5468     1.0812     5.9980     1.4332 
   H  25    3.5888     5.6193     1.5968     7.3422     2.1944     6.7558 
   H  26    2.9560     4.8263     1.0812     6.5469     1.4332     5.9980 
   H  27    3.1879     6.1022     1.5201     7.5558     3.0634     6.6344 
   H  28    4.0601     6.8428     2.2901     8.3705     3.6200     7.4969 
   H  29    4.0750     6.4446     2.1115     8.1044     3.0634     7.3996 
   H  30    6.1022     3.1879     7.5557     1.5200     6.6344     3.0634 
   H  31    6.8428     4.0601     8.3704     2.2900     7.4969     3.6200 
   H  32    6.4446     4.0750     8.1043     2.1114     7.3996     3.0634 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     2.6458     0.0000 
   C  11    2.6458     1.7320     3.4641     1.0000     0.0000 
   C  12    1.7320     2.6458     1.0000     3.4641     4.3589     0.0000 
   C  13    3.4641     4.3590     2.6458     5.1962     6.0828     1.7321 
   C  14    4.3590     3.4641     5.1962     2.6458     1.7321     6.0828 
   C  15    5.1962     4.3589     6.0828     3.4641     2.6458     6.9282 
   C  16    4.3589     5.1962     3.4641     6.0828     6.9282     2.6458 
   H  17    1.5968     0.6199     2.1829     1.0812     1.4155     3.1512 
   H  18    1.0812     0.6200     1.4155     1.5968     2.1829     2.4059 
   H  19    0.6199     1.5968     1.0812     2.1829     3.1512     1.4155 
   H  20    0.6200     1.0812     1.5968     1.4155     2.4059     2.1829 
   H  21    0.9341     1.0829     0.8500     2.0791     2.7609     1.8500 
   H  22    1.0829     0.9341     2.0791     0.8500     1.8500     2.7609 
   H  23    4.8282     3.8917     5.6148     3.1512     2.1829     6.5338 
   H  24    4.0507     3.1021     4.8210     2.4059     1.4155     5.7469 
   H  25    3.8917     4.8282     3.1512     5.6148     6.5338     2.1829 
   H  26    3.1021     4.0507     2.4059     4.8210     5.7469     1.4155 
   H  27    4.1517     4.9156     3.1995     5.8449     6.6399     2.5121 
   H  28    4.9339     5.7415     4.0130     6.6486     7.4715     3.2380 
   H  29    4.6402     5.5323     3.8121     6.3723     7.2581     2.9083 
   H  30    4.9156     4.1517     5.8449     3.1995     2.5121     6.6399 
   H  31    5.7415     4.9339     6.6486     4.0130     3.2380     7.4715 
   H  32    5.5323     4.6402     6.3723     3.8121     2.9083     7.2581 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.8103     0.0000 
   C  15    8.6603     1.0000     0.0000 
   C  16    1.0000     8.6603     9.5394     0.0000 
   H  17    4.8282     3.1022     4.0507     5.6148     0.0000 
   H  18    4.0507     3.8918     4.8282     4.8210     0.7971     0.0000 
   H  19    3.1022     4.8282     5.6148     4.0507     2.2063     1.6887 
   H  20    3.8918     4.0507     4.8210     4.8282     1.6887     1.4514 
   H  21    3.4601     4.4803     5.4058     4.2216     1.3954     0.5995 
   H  22    4.4803     3.4601     4.2216     5.4058     1.4254     1.4963 
   H  23    8.2506     0.6199     1.0812     9.0712     3.4641     4.2612 
   H  24    7.4597     0.6200     1.5968     8.2753     2.6670     3.4641 
   H  25    0.6199     8.2506     9.0712     1.0812     5.3282     4.5664 
   H  26    0.6200     7.4597     8.2753     1.5968     4.5664     3.8189 
   H  27    1.1766     8.3675     9.2744     0.6200     5.2851     4.4880 
   H  28    1.6199     9.2024    10.0957     0.6200     6.1338     5.3370 
   H  29    1.1766     8.9864     9.8364     0.6200     5.9908     5.2069 
   H  30    8.3675     1.1766     0.6200     9.2744     3.9245     4.6702 
   H  31    9.2024     1.6199     0.6200    10.0957     4.6496     5.4201 
   H  32    8.9864     1.1766     0.6200     9.8364     4.2642     5.0577 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.4254     1.4963     0.0000 
   H  22    1.3954     0.5995     1.7579     0.0000 
   H  23    5.3282     4.5664     4.8589     3.9866     0.0000 
   H  24    4.5664     3.8189     4.0618     3.2523     0.7971     0.0000 
   H  25    3.4641     4.2612     3.9866     4.8589     8.7128     7.9279 
   H  26    2.6670     3.4641     3.2523     4.0618     7.9279     7.1457 
   H  27    3.9245     4.6702     3.8918     5.2248     8.7490     7.9519 
   H  28    4.6496     5.4201     4.7385     5.9917     9.5971     8.8001 
   H  29    4.2642     5.0577     4.6116     5.6494     9.4233     8.6312 
   H  30    5.2851     4.4880     5.2248     3.8918     1.5200     1.7880 
   H  31    6.1338     5.3370     5.9917     4.7385     1.6309     2.2128 
   H  32    5.9908     5.2069     5.6494     4.6116     0.8924     1.6344 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    1.5200     1.7880     0.0000 
   H  28    1.6309     2.2128     0.8768     0.0000 
   H  29    0.8924     1.6344     1.2399     0.8768     0.0000 
   H  30    8.7490     7.9519     9.0443     9.8458     9.5394     0.0000 
   H  31    9.5971     8.8001     9.8458    10.6591    10.3768     0.8768 
   H  32    9.4233     8.6312     9.5394    10.3768    10.1625     1.2399 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0761832619
  Br   2   -0.0761832619
   O   3   -0.4641436758
   O   4   -0.4641436758
   O   5   -0.2495979413
   O   6   -0.2495979413
   C   7   -0.0287681224
   C   8   -0.0287681224
   C   9    0.1117079256
   C  10    0.1117079256
   C  11    0.3207679067
   C  12    0.3207679067
   C  13    0.0896829659
   C  14    0.0896829659
   C  15   -0.0305879768
   C  16   -0.0305879768
   H  17    0.0281580227
   H  18    0.0281580227
   H  19    0.0281580227
   H  20    0.0281580227
   H  21    0.0532332702
   H  22    0.0532332702
   H  23    0.0694459902
   H  24    0.0694459902
   H  25    0.0694459902
   H  26    0.0694459902
   H  27    0.0262269613
   H  28    0.0262269613
   H  29    0.0262269613
   H  30    0.0262269613
   H  31    0.0262269613
   H  32    0.0262269613


BOND ANGLES
  12    3   13   C2   O3   C3    120.001
  11    4   14   C2   O3   C3    120.001
   8    7    9   C3   C3   C3    120.001
   8    7   19   C3   C3   HC    159.999
   8    7   20   C3   C3   HC     79.990
   9    7   19   C3   C3   HC     80.000
   9    7   20   C3   C3   HC    160.009
  19    7   20   HC   C3   HC     80.009
   7    8   10   C3   C3   C3    120.001
   7    8   17   C3   C3   HC    159.999
   7    8   18   C3   C3   HC     79.990
  10    8   17   C3   C3   HC     80.000
  10    8   18   C3   C3   HC    160.009
  17    8   18   HC   C3   HC     80.009
   1    9    7   Br   C3   C3    120.001
   1    9   12   Br   C3   C2    120.001
   1    9   21   Br   C3   HC     59.999
   7    9   12   C3   C3   C2    119.999
   7    9   21   C3   C3   HC     60.001
  12    9   21   C2   C3   HC    179.974
   2   10    8   Br   C3   C3    120.001
   2   10   11   Br   C3   C2    120.001
   2   10   22   Br   C3   HC     59.999
   8   10   11   C3   C3   C2    119.999
   8   10   22   C3   C3   HC     60.001
  11   10   22   C2   C3   HC    179.974
   4   11    6   O3   C2   O2    119.998
   4   11   10   O3   C2   C3    120.001
   6   11   10   O2   C2   C3    120.001
   3   12    5   O3   C2   O2    120.001
   3   12    9   O3   C2   C3    119.999
   5   12    9   O2   C2   C3    120.001
   3   13   16   O3   C3   C3    120.001
   3   13   25   O3   C3   HC    159.999
   3   13   26   O3   C3   HC     79.990
  16   13   25   C3   C3   HC     80.000
  16   13   26   C3   C3   HC    160.009
  25   13   26   HC   C3   HC     80.009
   4   14   15   O3   C3   C3    119.999
   4   14   23   O3   C3   HC    160.002
   4   14   24   O3   C3   HC     79.993
  15   14   23   C3   C3   HC     80.000
  15   14   24   C3   C3   HC    160.009
  23   14   24   HC   C3   HC     80.009
  14   15   30   C3   C3   HC     89.999
  14   15   31   C3   C3   HC    179.974
  14   15   32   C3   C3   HC     90.001
  30   15   31   HC   C3   HC     90.000
  30   15   32   HC   C3   HC    179.974
  31   15   32   HC   C3   HC     90.000
  13   16   27   C3   C3   HC     89.999
  13   16   28   C3   C3   HC    179.974
  13   16   29   C3   C3   HC     90.001
  27   16   28   HC   C3   HC     90.000
  27   16   29   HC   C3   HC    179.974
  28   16   29   HC   C3   HC     90.000


TORSION ANGLES
  13    3   12    5      0.026
  13    3   12    9    179.974
  12    3   13   16    179.974
  12    3   13   25      0.026
  12    3   13   26      0.026
  14    4   11    6      0.026
  14    4   11   10    179.974
  11    4   14   15    179.974
  11    4   14   23      0.026
  11    4   14   24      0.026
   9    7    8   10    179.974
   9    7    8   17      0.026
   9    7    8   18      0.026
  19    7    8   10      0.026
  19    7    8   17    179.974
  19    7    8   18    179.974
  20    7    8   10      0.026
  20    7    8   17    179.974
  20    7    8   18    179.974
   8    7    9    1      0.026
   8    7    9   12    179.974
   8    7    9   21      0.026
  19    7    9    1    179.974
  19    7    9   12      0.026
  19    7    9   21    179.974
  20    7    9    1    179.974
  20    7    9   12      0.026
  20    7    9   21    179.974
   7    8   10    2      0.026
   7    8   10   11    179.974
   7    8   10   22      0.026
  17    8   10    2    179.974
  17    8   10   11      0.026
  17    8   10   22    179.974
  18    8   10    2    179.974
  18    8   10   11      0.026
  18    8   10   22    179.974
   1    9   12    3      0.026
   1    9   12    5    179.974
   7    9   12    3    179.974
   7    9   12    5      0.026
  21    9   12    3    179.974
  21    9   12    5      0.026
   2   10   11    4      0.026
   2   10   11    6    179.974
   8   10   11    4    179.974
   8   10   11    6      0.026
  22   10   11    4      0.026
  22   10   11    6    179.974
   3   13   16   27      0.026
   3   13   16   28      0.026
   3   13   16   29    179.974
  25   13   16   27    179.974
  25   13   16   28    179.974
  25   13   16   29      0.026
  26   13   16   27    179.974
  26   13   16   28    179.974
  26   13   16   29      0.026
   4   14   15   30      0.026
   4   14   15   31      0.026
   4   14   15   32    179.974
  23   14   15   30    179.974
  23   14   15   31    179.974
  23   14   15   32      0.026
  24   14   15   30    179.974
  24   14   15   31    179.974
  24   14   15   32      0.026


CHIRAL ATOMS
  24   14   15   32      0.026
  24   14   15   32      0.026