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methyl 4-bromo-2-(bromomethyl)benzoate
methyl 4-bromo-2-(bromomethyl)benzoate ID: AN-4364
CAS:78471-43-9
Supplier:AN PharmaTech Co Ltd

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SMILES:BrCc1c(ccc(Br)c1)C(=O)OC	22031079
FORMULA: C9H8Br2O2
MASS: 307.9666
EXACT MASS: 305.8891035
INTERATOMIC DISTANCES

             Br   1     Br   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Br   2    3.6056     0.0000 
   O   3    4.0000     4.5826     0.0000 
   O   4    2.6457     4.5826     1.7321     0.0000 
   C   5    1.7320     2.6458     2.6458     2.0000     0.0000 
   C   6    2.6458     3.0000     1.7320     1.7321     1.0001     0.0000 
   C   7    2.0000     1.7321     3.4641     3.0000     1.0000     1.7321 
   C   8    3.4641     2.6457     2.0000     2.6458     1.7321     1.0000 
   C   9    1.0000     3.4641     3.0000     1.7320     1.0000     1.7321 
   C  10    3.0000     1.0000     3.6055     3.6056     1.7321     2.0000 
   C  11    3.6055     1.7320     3.0000     3.4641     2.0000     1.7320 
   C  12    3.0000     4.0000     1.0000     1.0001     1.7321     1.0000 
   C  13    4.5826     5.5678     1.0000     2.0000     3.4641     2.6457 
   H  14    1.7732     1.8397     4.0130     3.3533     1.4158     2.2901 
   H  15    4.0130     3.1407     1.7732     2.8292     2.2901     1.4157 
   H  16    1.5968     3.7220     2.4267     1.1266     1.0812     1.4155 
   H  17    1.0812     4.0761     3.1671     1.6278     1.5967     2.1829 
   H  18    4.2100     1.8396     3.3533     4.0130     2.6200     2.2900 
   H  19    5.0675     5.6972     1.1766     2.5559     3.8121     2.9083 
   H  20    5.0104     6.1810     1.6200     2.3716     4.0131     3.2380 
   H  21    4.1339     5.5055     1.1766     1.4956     3.1995     2.5121 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7320     2.6458     0.0000 
   C  10    1.0001     1.7320     2.6458     0.0000 
   C  11    1.7321     1.0000     3.0000     1.0000     0.0000 
   C  12    2.6458     1.7320     2.0000     3.0000     2.6457     0.0000 
   C  13    4.3589     3.0000     3.6056     4.5826     4.0000     1.7320 
   H  14    0.6200     2.6200     1.8397     1.4158     2.2901     3.1408 
   H  15    2.6200     0.6200     3.1408     2.2900     1.4158     1.8396 
   H  16    2.0295     2.4059     0.6200     2.8113     2.9560     1.4332 
   H  17    2.3450     3.1512     0.6199     3.2657     3.5888     2.1944 
   H  18    2.2901     1.4158     3.6200     1.4157     0.6200     3.1407 
   H  19    4.6403     3.0634     4.0751     4.7390     4.0478     2.1114 
   H  20    4.9340     3.6200     4.0601     5.1927     4.6200     2.2901 
   H  21    4.1517     3.0634     3.1879     4.5067     4.0478     1.5200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.8708     0.0000 
   H  15    2.7431     3.2400     0.0000 
   H  16    2.9898     2.2860     2.8160     0.0000 
   H  17    3.6167     2.3980     3.5955     0.7971     0.0000 
   H  18    4.3433     2.8059     1.6200     3.5649     4.2079     0.0000 
   H  19    0.6200     5.1887     2.6913     3.4714     4.1450     4.3108 
   H  20    0.6200     5.4271     3.3533     3.4401     3.9970     4.9591 
   H  21    0.6200     4.6147     2.9282     2.5682     3.1224     4.4626 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0867091684
  Br   2   -0.0502817638
   O   3   -0.4644441514
   O   4   -0.2449608447
   C   5   -0.0219778117
   C   6    0.0630027766
   C   7   -0.0430040131
   C   8   -0.0464351677
   C   9    0.0292412911
   C  10    0.0182030890
   C  11   -0.0469662047
   C  12    0.3392169921
   C  13    0.0819946756
   H  14    0.0631723749
   H  15    0.0626055630
   H  16    0.0430862006
   H  17    0.0430862006
   H  18    0.0628757636
   H  19    0.0660980662
   H  20    0.0660980662
   H  21    0.0660980662


BOND ANGLES
  12    3   13   C2   O3   C3    120.001
   6    5    7  Car  Car  Car    119.998
   6    5    9  Car  Car   C3    120.001
   7    5    9  Car  Car   C3    120.001
   5    6    8  Car  Car  Car    120.001
   5    6   12  Car  Car   C2    119.998
   8    6   12  Car  Car   C2    120.001
   5    7   10  Car  Car  Car    119.998
   5    7   14  Car  Car   HC    120.002
  10    7   14  Car  Car   HC    120.000
   6    8   11  Car  Car  Car    120.001
   6    8   15  Car  Car   HC    119.998
  11    8   15  Car  Car   HC    120.002
   1    9    5   Br   C3  Car    119.999
   1    9   16   Br   C3   HC    160.009
   1    9   17   Br   C3   HC     80.000
   5    9   16  Car   C3   HC     79.993
   5    9   17  Car   C3   HC    160.002
  16    9   17   HC   C3   HC     80.009
   2   10    7   Br  Car  Car    119.998
   2   10   11   Br  Car  Car    120.001
   7   10   11  Car  Car  Car    120.001
   8   11   10  Car  Car  Car    120.001
   8   11   18  Car  Car   HC    120.002
  10   11   18  Car  Car   HC    119.998
   3   12    4   O3   C2   O2    120.001
   3   12    6   O3   C2  Car    120.001
   4   12    6   O2   C2  Car    119.998
   3   13   19   O3   C3   HC     90.000
   3   13   20   O3   C3   HC    179.974
   3   13   21   O3   C3   HC     90.000
  19   13   20   HC   C3   HC     90.000
  19   13   21   HC   C3   HC    179.974
  20   13   21   HC   C3   HC     90.000


TORSION ANGLES
  13    3   12    4      0.026
  13    3   12    6    179.974
  12    3   13   19    179.974
  12    3   13   20    180.000
  12    3   13   21      0.026
   7    5    6    8      0.026
   7    5    6   12    179.974
   9    5    6    8    179.974
   9    5    6   12      0.026
   6    5    7   10      0.026
   6    5    7   14    179.974
   9    5    7   10    179.974
   9    5    7   14      0.026
   6    5    9    1    179.974
   6    5    9   16      0.026
   6    5    9   17      0.026
   7    5    9    1      0.026
   7    5    9   16    179.974
   7    5    9   17    179.974
   5    6    8   11      0.026
   5    6    8   15    179.974
  12    6    8   11    179.974
  12    6    8   15      0.026
   5    6   12    3    179.974
   5    6   12    4      0.026
   8    6   12    3      0.026
   8    6   12    4    179.974
   5    7   10    2    179.974
   5    7   10   11      0.026
  14    7   10    2      0.026
  14    7   10   11    179.974
   6    8   11   10      0.026
   6    8   11   18    179.974
  15    8   11   10    179.974
  15    8   11   18      0.026
   2   10   11    8    179.974
   2   10   11   18      0.026
   7   10   11    8      0.026
   7   10   11   18    179.974