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4-bromo-3-methoxy-benzoic acid
4-bromo-3-methoxy-benzoic acid ID: AN-40206
CAS:56256-14-5
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(OC)cc(cc1)C(=O)O	16215867
FORMULA: C8H7BrO3
MASS: 231.0434
EXACT MASS: 229.9578561
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    4.5826     4.3589     0.0000 
   O   4    4.5826     3.6055     1.7321     0.0000 
   C   5    3.0000     2.6458     1.7320     1.7321     0.0000 
   C   6    1.7321     1.0000     3.4641     3.0000     1.7321     0.0000 
   C   7    2.6458     1.7320     2.6458     2.0000     1.0001     1.0000 
   C   8    2.6457     3.0000     2.0000     2.6458     1.0000     2.0000 
   C   9    1.0000     1.7321     3.6055     3.6056     2.0000     1.0001 
   C  10    1.7320     2.6458     3.0000     3.4641     1.7320     1.7321 
   C  11    4.0000     3.4641     1.0000     1.0001     1.0000     2.6458 
   C  12    3.0000     1.0000     4.5826     3.4641     3.0000     1.7320 
   H  13    3.1408     1.8397     2.8292     1.7732     1.4158     1.4158 
   H  14    3.1407     3.6200     1.7732     2.8292     1.4157     2.6200 
   H  15    1.8396     3.1408     3.3533     4.0130     2.2900     2.2901 
   H  16    3.0634     1.1766     4.0019     2.8441     2.4825     1.5200 
   H  17    3.6200     1.6199     4.8212     3.5191     3.3533     2.2900 
   H  18    3.0634     1.1766     5.1724     4.0840     3.5505     2.1114 
   H  19    5.1927     4.8708     0.6200     1.8397     2.2901     4.0131 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7321     1.7320     0.0000 
   C  10    2.0000     1.0000     1.0000     0.0000 
   C  11    1.7321     1.7320     3.0000     2.6457     0.0000 
   C  12    2.0000     3.6055     2.6458     3.4641     3.6056     0.0000 
   H  13    0.6200     2.2901     2.2901     2.6200     1.8397     1.7732 
   H  14    2.2901     0.6200     2.2900     1.4158     1.8396     4.2100 
   H  15    2.6200     1.4158     1.4157     0.6200     3.1407     4.0130 
   H  16    1.4955     3.1879     2.5121     3.1995     3.0148     0.6200 
   H  17    2.3715     4.0601     3.2380     4.0130     3.8242     0.6200 
   H  18    2.5557     4.0750     2.9083     3.8121     4.2047     0.6200 
   H  19    3.1408     2.6200     4.2100     3.6200     1.4158     5.0104 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.2400     1.6200     0.0000 
   H  16    1.1752     3.7711     3.7869     0.0000 
   H  17    2.0000     4.6468     4.5801     0.8768     0.0000 
   H  18    2.3825     4.6900     4.3170     1.2399     0.8768     0.0000 
   H  19    3.2380     2.3716     3.9665     4.4107     5.1927     5.6146 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
  Br   1   -0.0465184918
   O   2   -0.4939831900
   O   3   -0.4771234288
   O   4   -0.2451291628
   C   5    0.0623486635
   C   6    0.1347653694
   C   7   -0.0048869511
   C   8   -0.0464994250
   C   9    0.0594914778
   C  10   -0.0434516673
   C  11    0.3369185578
   C  12    0.0788375924
   H  13    0.0662501517
   H  14    0.0625994858
   H  15    0.0629914422
   H  16    0.0659938064
   H  17    0.0659938064
   H  18    0.0659938064
   H  19    0.2954081571


BOND ANGLES
   6    2   12  Car   O3   C3    119.999
  11    3   19   C2   O3   HO    120.001
   7    5    8  Car  Car  Car    120.001
   7    5   11  Car  Car   C2    119.998
   8    5   11  Car  Car   C2    120.001
   2    6    7   O3  Car  Car    120.001
   2    6    9   O3  Car  Car    120.001
   7    6    9  Car  Car  Car    119.998
   5    7    6  Car  Car  Car    119.998
   5    7   13  Car  Car   HC    120.000
   6    7   13  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    120.001
   5    8   14  Car  Car   HC    119.998
  10    8   14  Car  Car   HC    120.002
   1    9    6   Br  Car  Car    119.998
   1    9   10   Br  Car  Car    120.001
   6    9   10  Car  Car  Car    120.001
   8   10    9  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    120.002
   9   10   15  Car  Car   HC    119.998
   3   11    4   O3   C2   O2    120.001
   3   11    5   O3   C2  Car    120.001
   4   11    5   O2   C2  Car    119.998
   2   12   16   O3   C3   HC     89.999
   2   12   17   O3   C3   HC    179.974
   2   12   18   O3   C3   HC     90.001
  16   12   17   HC   C3   HC     90.000
  16   12   18   HC   C3   HC    179.974
  17   12   18   HC   C3   HC     90.000


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