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4-bromo-3,5-dimethoxy-benzoate
4-bromo-3,5-dimethoxy-benzoate ID: AN-40168
CAS:56518-42-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(OC)cc(cc1OC)C(=O)[O-]	7009422
FORMULA: C9H8BrO4-
MASS: 260.0614
EXACT MASS: 258.9605957
TOTAL CHARGE: -1
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    2.0000     3.4641     0.0000 
   O   4    4.5826     4.3589     3.6055     0.0000 
   O   5    4.5826     3.6055     4.3589     1.7321     0.0000 
   C   6    1.7320     1.0000     2.6458     3.4641     3.0000     0.0000 
   C   7    1.7321     2.6458     1.0000     3.0000     3.4641     1.7321 
   C   8    3.0000     2.6457     2.6458     1.7321     1.7320     1.7320 
   C   9    1.0000     1.7320     1.7321     3.6056     3.6055     1.0000 
   C  10    2.6457     1.7320     3.0000     2.6458     2.0000     1.0000 
   C  11    2.6458     3.0000     1.7320     2.0000     2.6458     2.0000 
   C  12    4.0000     3.4641     3.4641     1.0001     1.0000     2.6457 
   C  13    3.0000     1.0001     4.3590     4.5827     3.4641     1.7321 
   C  14    3.0000     4.3589     1.0000     3.4641     4.5826     3.4641 
   H  15    3.1407     1.8397     3.6200     2.8292     1.7732     1.4158 
   H  16    3.1408     3.6200     1.8397     1.7732     2.8292     2.6200 
   H  17    3.0634     1.1766     4.1518     4.0020     2.8442     1.5201 
   H  18    3.6200     1.6200     4.9340     4.8213     3.5192     2.2901 
   H  19    3.0634     1.1767     4.6403     5.1725     4.0841     2.1115 
   H  20    3.0634     4.6402     1.1766     4.0840     5.1724     3.8121 
   H  21    3.6200     4.9339     1.6199     3.5191     4.8212     4.0130 
   H  22    3.0634     4.1517     1.1766     2.8441     4.0019     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    1.0000     1.0001     1.7321     1.7321     0.0000 
   C  12    2.6458     1.0000     3.0000     1.7320     1.7321     0.0000 
   C  13    3.4642     3.0000     2.6458     2.0000     3.6056     3.6056 
   C  14    1.7320     3.0000     2.6458     3.6055     2.0000     3.6056 
   H  15    2.6200     1.4157     2.2900     0.6200     2.2901     1.8396 
   H  16    1.4158     1.4158     2.2901     2.2901     0.6200     1.8397 
   H  17    3.1996     2.4825     2.5121     1.4956     3.1880     3.0148 
   H  18    4.0131     3.3533     3.2380     2.3716     4.0602     3.8242 
   H  19    3.8122     3.5505     2.9083     2.5558     4.0751     4.2047 
   H  20    2.1114     3.5505     2.9083     4.0750     2.5557     4.2047 
   H  21    2.2900     3.3533     3.2380     4.0601     2.3715     3.8242 
   H  22    1.5200     2.4825     2.5121     3.1879     1.4955     3.0148 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.1962     0.0000 
   H  15    1.7733     4.2100     0.0000 
   H  16    4.2101     1.7732     2.8059     0.0000 
   H  17    0.6200     4.9156     1.1753     3.7712     0.0000 
   H  18    0.6200     5.7415     2.0000     4.6469     0.8768     0.0000 
   H  19    0.6200     5.5323     2.3826     4.6901     1.2399     0.8768 
   H  20    5.5323     0.6200     4.6900     2.3825     5.3060     6.1022 
   H  21    5.7415     0.6200     4.6468     2.0000     5.4278     6.2700 
   H  22    4.9156     0.6200     3.7711     1.1752     4.5762     5.4278 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    5.8162     0.0000 
   H  21    6.1022     0.8768     0.0000 
   H  22    5.3060     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0427078003
   O   2   -0.4938625255
   O   3   -0.4938625255
   O   4   -0.5446294227
   O   5   -0.5446294227
   C   6    0.1381443471
   C   7    0.1381443471
   C   8    0.0042880964
   C   9    0.1009559660
   C  10   -0.0097726392
   C  11   -0.0097726392
   C  12    0.0718933136
   C  13    0.0788398961
   C  14    0.0788398961
   H  15    0.0660841090
   H  16    0.0660841090
   H  17    0.0659938158
   H  18    0.0659938158
   H  19    0.0659938158
   H  20    0.0659938158
   H  21    0.0659938158
   H  22    0.0659938158


BOND ANGLES
   6    2   13  Car   O3   C3    120.001
   7    3   14  Car   O3   C3    119.999
   2    6    9   O3  Car  Car    119.999
   2    6   10   O3  Car  Car    120.001
   9    6   10  Car  Car  Car    120.001
   3    7    9   O3  Car  Car    120.001
   3    7   11   O3  Car  Car    120.001
   9    7   11  Car  Car  Car    119.998
  10    8   11  Car  Car  Car    120.001
  10    8   12  Car  Car  Cac    120.001
  11    8   12  Car  Car  Cac    119.998
   1    9    6   Br  Car  Car    120.001
   1    9    7   Br  Car  Car    119.998
   6    9    7  Car  Car  Car    120.001
   6   10    8  Car  Car  Car    120.001
   6   10   15  Car  Car   HC    120.002
   8   10   15  Car  Car   HC    119.998
   7   11    8  Car  Car  Car    119.998
   7   11   16  Car  Car   HC    120.002
   8   11   16  Car  Car   HC    120.000
   4   12    5 O.co2  Cac O.co2    120.001
   4   12    8 O.co2  Cac  Car    119.998
   5   12    8 O.co2  Cac  Car    120.001
   2   13   17   O3   C3   HC     89.996
   2   13   18   O3   C3   HC    179.974
   2   13   19   O3   C3   HC     90.004
  17   13   18   HC   C3   HC     90.000
  17   13   19   HC   C3   HC    179.974
  18   13   19   HC   C3   HC     90.000
   3   14   20   O3   C3   HC     90.001
   3   14   21   O3   C3   HC    179.974
   3   14   22   O3   C3   HC     89.999
  20   14   21   HC   C3   HC     90.000
  20   14   22   HC   C3   HC    179.974
  21   14   22   HC   C3   HC     90.000


TORSION ANGLES
  13    2    6    9    179.974
  13    2    6   10      0.026
   6    2   13   17      0.026
   6    2   13   18      0.026
   6    2   13   19    179.974
  14    3    7    9    179.974
  14    3    7   11      0.026
   7    3   14   20    179.974
   7    3   14   21      0.026
   7    3   14   22      0.026
   2    6    9    1      0.026
   2    6    9    7    179.974
  10    6    9    1    179.974
  10    6    9    7      0.026
   2    6   10    8    179.974
   2    6   10   15      0.026
   9    6   10    8      0.026
   9    6   10   15    179.974
   3    7    9    1      0.026
   3    7    9    6    179.974
  11    7    9    1    179.974
  11    7    9    6      0.026
   3    7   11    8    179.974
   3    7   11   16      0.026
   9    7   11    8      0.026
   9    7   11   16    179.974
  11    8   10    6      0.026
  11    8   10   15    179.974
  12    8   10    6    179.974
  12    8   10   15      0.026
  10    8   11    7      0.026
  10    8   11   16    179.974
  12    8   11    7    179.974
  12    8   11   16      0.026
  10    8   12    4    179.974
  10    8   12    5      0.026
  11    8   12    4      0.026
  11    8   12    5    179.974