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3-Bromo-2-methoxybenzoic acid
3-Bromo-2-methoxybenzoic acid ID: API-29026
CAS:101084-39-3
Supplier:APIchem

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SMILES:Brc1c(OC)c(ccc1)C(=O)[O-]	ChemMol.com
FORMULA: C8H6BrO3-
MASS: 230.0354
EXACT MASS: 228.9500311
TOTAL CHARGE: -1
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    4.3589     3.0000     0.0000 
   O   4    3.6055     1.7321     1.7320     0.0000 
   C   5    1.7320     1.0000     2.6458     2.0000     0.0000 
   C   6    2.6458     1.7321     1.7320     1.7320     1.0001     0.0000 
   C   7    1.0000     1.7320     3.4641     3.0000     1.0000     1.7321 
   C   8    3.0000     2.6458     2.0000     2.6457     1.7321     1.0000 
   C   9    1.7320     2.6457     3.6055     3.6056     1.7320     2.0000 
   C  10    2.6457     3.0000     3.0000     3.4641     2.0000     1.7321 
   C  11    3.4641     2.0000     1.0000     1.0000     1.7321     1.0000 
   C  12    1.7320     1.0000     4.0000     2.6458     1.7320     2.6458 
   H  13    3.6200     3.1408     1.7732     2.8292     2.2901     1.4158 
   H  14    1.8397     3.1407     4.2100     4.2100     2.2900     2.6200 
   H  15    3.1407     3.6200     3.3533     4.0131     2.6200     2.2901 
   H  16    1.1121     1.1766     4.0478     2.9083     1.5200     2.5121 
   H  17    1.8397     1.6199     4.6200     3.2380     2.2900     3.2380 
   H  18    2.3520     1.1766     4.0477     2.5121     2.1114     2.9083 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7320     1.0001     1.0000     0.0000 
   C  11    2.6458     1.7320     3.0000     2.6458     0.0000 
   C  12    2.0000     3.4641     3.0000     3.6055     3.0000     0.0000 
   H  13    2.6200     0.6200     2.2901     1.4158     1.8397     4.0130 
   H  14    1.4158     2.2901     0.6200     1.4157     3.6200     3.3533 
   H  15    2.2901     1.4158     1.4158     0.6200     3.1408     4.2100 
   H  16    1.4956     3.1995     2.4825     3.1879     3.0634     0.6200 
   H  17    2.3716     4.0130     3.3533     4.0601     3.6200     0.6200 
   H  18    2.5558     3.8121     3.5505     4.0750     3.0634     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6200     1.6199     0.0000 
   H  16    3.7870     2.7824     3.7712     0.0000 
   H  17    4.5801     3.6200     4.6468     0.8768     0.0000 
   H  18    4.3170     3.9390     4.6900     1.2399     0.8768     0.0000 




ATOMIC CHARGES
  Br   1   -0.0464983121
   O   2   -0.4933567922
   O   3   -0.5445114228
   O   4   -0.5445114228
   C   5    0.1427840541
   C   6    0.0400492745
   C   7    0.0600948528
   C   8   -0.0493232747
   C   9   -0.0441876486
   C  10   -0.0598772721
   C  11    0.0751934090
   C  12    0.0788660474
   H  13    0.0625126114
   H  14    0.0629714005
   H  15    0.0618119920
   H  16    0.0659941678
   H  17    0.0659941678
   H  18    0.0659941678


BOND ANGLES
   5    2   12  Car   O3   C3    120.001
   2    5    6   O3  Car  Car    119.998
   2    5    7   O3  Car  Car    120.001
   6    5    7  Car  Car  Car    120.001
   5    6    8  Car  Car  Car    119.998
   5    6   11  Car  Car  Cac    120.001
   8    6   11  Car  Car  Cac    120.001
   1    7    5   Br  Car  Car    119.999
   1    7    9   Br  Car  Car    120.001
   5    7    9  Car  Car  Car    120.001
   6    8   10  Car  Car  Car    119.998
   6    8   13  Car  Car   HC    120.002
  10    8   13  Car  Car   HC    120.000
   7    9   10  Car  Car  Car    120.001
   7    9   14  Car  Car   HC    120.002
  10    9   14  Car  Car   HC    119.998
   8   10    9  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    119.998
   9   10   15  Car  Car   HC    120.001
   3   11    4 O.co2  Cac O.co2    120.001
   3   11    6 O.co2  Cac  Car    119.999
   4   11    6 O.co2  Cac  Car    120.001
   2   12   16   O3   C3   HC     90.001
   2   12   17   O3   C3   HC    179.974
   2   12   18   O3   C3   HC     89.999
  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    5    6    179.974
  12    2    5    7      0.026
   5    2   12   16      0.026
   5    2   12   17    179.974
   5    2   12   18    179.974
   2    5    6    8    179.974
   2    5    6   11      0.026
   7    5    6    8      0.026
   7    5    6   11    179.974
   2    5    7    1      0.026
   2    5    7    9    179.974
   6    5    7    1    179.974
   6    5    7    9      0.026
   5    6    8   10      0.026
   5    6    8   13    179.974
  11    6    8   10    179.974
  11    6    8   13      0.026
   5    6   11    3    179.974
   5    6   11    4      0.026
   8    6   11    3      0.026
   8    6   11    4    179.974
   1    7    9   10    179.974
   1    7    9   14      0.026
   5    7    9   10      0.026
   5    7    9   14    179.974
   6    8   10    9      0.026
   6    8   10   15    179.974
  13    8   10    9    179.974
  13    8   10   15      0.026
   7    9   10    8      0.026
   7    9   10   15    179.974
  14    9   10    8    179.974
  14    9   10   15      0.026