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Methyl 3-bromo-4-methylbenzoate
Methyl 3-bromo-4-methylbenzoate ID: API-28816
CAS:104901-43-1
Supplier:APIchem

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SMILES:Brc1c(ccc(c1)C(=O)OC)C	ChemMol.com
FORMULA: C9H9BrO2
MASS: 229.0706
EXACT MASS: 227.9785915
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    3.6055     1.7321     0.0000 
   C   4    1.7320     3.6056     3.6055     0.0000 
   C   5    2.6457     1.7321     1.7320     2.0000     0.0000 
   C   6    1.0000     3.4641     3.0000     1.0000     1.7320     0.0000 
   C   7    2.6458     3.0000     3.4641     1.0001     1.7321     1.7321 
   C   8    1.7320     2.6458     2.0000     1.7320     1.0000     1.0000 
   C   9    3.0000     2.0000     2.6458     1.7321     1.0001     2.0000 
   C  10    2.0000     4.5826     4.5826     1.0000     3.0000     1.7320 
   C  11    3.4641     1.0001     1.0000     3.0000     1.0000     2.6457 
   C  12    5.1962     1.0000     2.0000     4.5826     2.6458     4.3589 
   H  13    3.1408     3.3533     4.0130     1.4158     2.2901     2.2901 
   H  14    1.8397     2.8292     1.7732     2.2900     1.4157     1.4158 
   H  15    3.6200     1.7732     2.8292     2.2901     1.4158     2.6200 
   H  16    1.4955     4.7390     4.5067     1.1766     3.0634     1.5200 
   H  17    2.3715     5.1927     5.1927     1.6200     3.6200     2.2901 
   H  18    2.5558     4.5067     4.7390     1.1766     3.0634     2.1114 
   H  19    5.5323     1.1766     2.5559     4.7390     2.9083     4.6403 
   H  20    5.7415     1.6200     2.3716     5.1927     3.2380     4.9340 
   H  21    4.9156     1.1766     1.4956     4.5067     2.5121     4.1517 

              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    1.7321     2.6457     2.6458     0.0000 
   C  11    2.6458     1.7320     1.7321     4.0000     0.0000 
   C  12    4.0000     3.4641     3.0000     5.5678     1.7321     0.0000 
   H  13    0.6200     2.6200     1.4158     1.8397     3.1408     4.3433 
   H  14    2.6200     0.6200     2.2901     3.1407     1.8396     3.5192 
   H  15    1.4158     2.2901     0.6200     3.1408     1.8397     2.7431 
   H  16    2.1115     2.5121     2.9083     0.6200     4.0478     5.6972 
   H  17    2.2901     3.2380     3.2380     0.6200     4.6200     6.1810 
   H  18    1.5201     2.9083     2.5121     0.6200     4.0478     5.5055 
   H  19    4.0478     3.8121     3.0634     5.6972     2.1115     0.6200 
   H  20    4.6200     4.0131     3.6200     6.1810     2.2901     0.6200 
   H  21    4.0478     3.1995     3.0634     5.5055     1.5201     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    1.6200     2.8059     0.0000 
   H  16    2.3470     2.9170     3.4625     0.0000 
   H  17    2.2901     3.7058     3.7058     0.8768     0.0000 
   H  18    1.4245     3.4624     2.9171     1.2400     0.8768     0.0000 
   H  19    4.3108     3.9475     2.6913     5.8895     6.2978     5.5678 
   H  20    4.9591     4.0130     3.3533     6.2978     6.7954     6.1249 
   H  21    4.4626     3.1552     2.9282     5.5678     6.1249     5.5127 

              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   -0.0499986504
   O   2   -0.4644501535
   O   3   -0.2449705417
   C   4   -0.0364525179
   C   5    0.0600443317
   C   6    0.0215578867
   C   7   -0.0570169838
   C   8   -0.0335218518
   C   9   -0.0474545376
   C  10   -0.0386620214
   C  11    0.3389592397
   C  12    0.0819945626
   H  13    0.0620732381
   H  14    0.0636720749
   H  15    0.0625729217
   H  16    0.0277862684
   H  17    0.0277862684
   H  18    0.0277862684
   H  19    0.0660980657
   H  20    0.0660980657
   H  21    0.0660980657


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


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