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4-bromo-3,5-diiodo-benzoic acid
4-bromo-3,5-diiodo-benzoic acid ID: AN-27142
CAS:861117-99-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Ic1cc(cc(I)c1Br)C(=O)O	53416183
FORMULA: C7H3BrI2O2
MASS: 452.8105
EXACT MASS: 451.7405873
INTERATOMIC DISTANCES

              I   1      I   2     Br   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   I   1    0.0000 
   I   2    3.4641     0.0000 
  Br   3    2.0000     2.0000     0.0000 
   O   4    3.6055     4.3589     4.5826     0.0000 
   O   5    4.3589     3.6055     4.5826     1.7321     0.0000 
   C   6    2.6458     2.6457     3.0000     1.7321     1.7320     0.0000 
   C   7    3.0000     1.7320     2.6457     2.6458     2.0000     1.0000 
   C   8    1.7320     3.0000     2.6458     2.0000     2.6458     1.0001 
   C   9    1.0000     2.6458     1.7321     3.0000     3.4641     1.7321 
   C  10    2.6458     1.0000     1.7320     3.4641     3.0000     1.7320 
   C  11    1.7321     1.7320     1.0000     3.6056     3.6055     2.0000 
   C  12    3.4641     3.4641     4.0000     1.0001     1.0000     1.0000 
   H  13    3.6200     1.8397     3.1407     2.8292     1.7732     1.4157 
   H  14    1.8397     3.6200     3.1408     1.7732     2.8292     1.4158 
   H  15    4.2100     4.8708     5.1927     0.6200     1.8397     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     2.0000     1.7321     0.0000 
   C  11    1.7320     1.7321     1.0001     1.0000     0.0000 
   C  12    1.7320     1.7321     2.6458     2.6457     3.0000     0.0000 
   H  13    0.6200     2.2901     2.6200     1.4158     2.2900     1.8396 
   H  14    2.2901     0.6200     1.4158     2.6200     2.2901     1.8397 
   H  15    3.1408     2.6200     3.6200     4.0131     4.2101     1.4158 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.2380     2.3716     0.0000 



ATOMIC CHARGES
   I   1   -0.0426241047
   I   2   -0.0426241047
  Br   3   -0.0481553990
   O   4   -0.4771239121
   O   5   -0.2451299372
   C   6    0.0608535281
   C   7   -0.0335006980
   C   8   -0.0335006980
   C   9    0.0290917199
   C  10    0.0290917199
   C  11    0.0440892959
   C  12    0.3368655995
   H  13    0.0636294181
   H  14    0.0636294181
   H  15    0.2954081543


BOND ANGLES
  12    4   15   C2   O3   HO    119.998
   7    6    8  Car  Car  Car    120.001
   7    6   12  Car  Car   C2    120.001
   8    6   12  Car  Car   C2    119.998
   6    7   10  Car  Car  Car    120.001
   6    7   13  Car  Car   HC    119.998
  10    7   13  Car  Car   HC    120.002
   6    8    9  Car  Car  Car    119.998
   6    8   14  Car  Car   HC    120.000
   9    8   14  Car  Car   HC    120.002
   1    9    8    I  Car  Car    120.001
   1    9   11    I  Car  Car    120.001
   8    9   11  Car  Car  Car    119.998
   2   10    7    I  Car  Car    120.001
   2   10   11    I  Car  Car    119.999
   7   10   11  Car  Car  Car    120.001
   3   11    9   Br  Car  Car    119.998
   3   11   10   Br  Car  Car    120.001
   9   11   10  Car  Car  Car    120.001
   4   12    5   O3   C2   O2    120.001
   4   12    6   O3   C2  Car    119.998
   5   12    6   O2   C2  Car    120.001


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