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3,5-Dimethoxybenzyl bromide
3,5-Dimethoxybenzyl bromide ID: API-42737
CAS:877-88-3
Supplier:APIchem

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SMILES:BrCc1cc(OC)cc(OC)c1	ChemMol.com
FORMULA: C9H11BrO2
MASS: 231.0864
EXACT MASS: 229.9942416
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     3.4641     0.0000 
   C   4    1.7320     2.6458     2.6458     0.0000 
   C   5    2.0000     3.0000     1.7320     1.0001     0.0000 
   C   6    2.6457     1.7321     3.0000     1.0000     1.7321     0.0000 
   C   7    3.4641     1.0000     2.6457     1.7321     2.0000     1.0001 
   C   8    3.0000     2.6457     1.0000     1.7321     1.0000     2.0000 
   C   9    3.6056     1.7320     1.7320     2.0000     1.7320     1.7321 
   C  10    1.0000     3.4641     3.4641     1.0000     1.7321     1.7320 
   C  11    4.5826     1.0001     4.3589     3.0000     3.6056     2.0000 
   C  12    3.4641     4.3589     1.0000     3.0000     2.0000     3.6056 
   H  13    1.7733     3.6200     1.8396     1.4158     0.6200     2.2901 
   H  14    2.8292     1.8397     3.6200     1.4158     2.2901     0.6200 
   H  15    4.2100     1.8396     1.8397     2.6200     2.2900     2.2901 
   H  16    1.0812     3.8918     4.0761     1.5968     2.3452     2.1829 
   H  17    1.5967     3.1022     3.7221     1.0813     2.0296     1.4156 
   H  18    4.0019     1.1767     4.1517     2.4825     3.1880     1.4956 
   H  19    4.8212     1.6200     4.9340     3.3533     4.0601     2.3716 
   H  20    5.1724     1.1766     4.6403     3.5505     4.0750     2.5558 
   H  21    4.0841     4.6402     1.1766     3.5505     2.5558     4.0751 
   H  22    3.5191     4.9340     1.6200     3.3533     2.3715     4.0601 
   H  23    2.8441     4.1517     1.1766     2.4825     1.4955     3.1879 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    2.6458     2.6458     3.0000     0.0000 
   C  11    1.7321     3.4641     2.6458     3.6055     0.0000 
   C  12    3.4641     1.7320     2.6457     3.6055     5.1962     0.0000 
   H  13    2.6200     1.4158     2.2901     1.8397     4.2101     1.7732 
   H  14    1.4158     2.6200     2.2901     1.8397     1.7732     4.2100 
   H  15    1.4157     1.4158     0.6200     3.6200     2.8292     2.8292 
   H  16    3.1513     3.2657     3.5889     0.6200     3.8982     4.1713 
   H  17    2.4060     2.8114     2.9562     0.6200     3.1102     4.0024 
   H  18    1.5201     3.1995     2.5121     3.0148     0.6200     4.9156 
   H  19    2.2901     4.0130     3.2380     3.8242     0.6200     5.7415 
   H  20    2.1114     3.8121     2.9083     4.2047     0.6200     5.5322 
   H  21    3.8121     2.1114     2.9083     4.2047     5.5323     0.6200 
   H  22    4.0130     2.2901     3.2380     3.8242     5.7415     0.6200 
   H  23    3.1995     1.5200     2.5121     3.0148     4.9156     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    2.8059     2.8059     0.0000 
   H  16    2.3981     2.1356     4.2080     0.0000 
   H  17    2.2861     1.3414     3.5651     0.7971     0.0000 
   H  18    3.7712     1.1752     2.8250     3.2849     2.5014     0.0000 
   H  19    4.6469     2.0000     3.4457     4.0288     3.2725     0.8768 
   H  20    4.6900     2.3825     2.9659     4.5133     3.7228     1.2399 
   H  21    2.3825     4.6900     2.9660     4.7787     4.5784     5.3060 
   H  22    2.0000     4.6468     3.4458     4.3463     4.2855     5.4279 
   H  23    1.1751     3.7711     2.8250     3.5681     3.4417     4.5762 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    6.1021     5.8161     0.0000 
   H  22    6.2700     6.1021     0.8768     0.0000 
   H  23    5.4278     5.3059     1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0867288246
   O   2   -0.4949824768
   O   3   -0.4949824768
   C   4   -0.0300712368
   C   5   -0.0157533330
   C   6   -0.0157533330
   C   7    0.1238471003
   C   8    0.1238471003
   C   9    0.0217652009
   C  10    0.0286566646
   C  11    0.0787885794
   C  12    0.0787885794
   H  13    0.0657019042
   H  14    0.0657019042
   H  15    0.0690807958
   H  16    0.0430674448
   H  17    0.0430674448
   H  18    0.0659931604
   H  19    0.0659931604
   H  20    0.0659931604
   H  21    0.0659931604
   H  22    0.0659931604
   H  23    0.0659931604


BOND ANGLES
   7    2   11  Car   O3   C3    119.998
   8    3   12  Car   O3   C3    120.001
   5    4    6  Car  Car  Car    119.998
   5    4   10  Car  Car   C3    120.001
   6    4   10  Car  Car   C3    120.001
   4    5    8  Car  Car  Car    120.001
   4    5   13  Car  Car   HC    119.998
   8    5   13  Car  Car   HC    120.001
   4    6    7  Car  Car  Car    119.998
   4    6   14  Car  Car   HC    120.002
   7    6   14  Car  Car   HC    120.000
   2    7    6   O3  Car  Car    119.998
   2    7    9   O3  Car  Car    120.001
   6    7    9  Car  Car  Car    120.001
   3    8    5   O3  Car  Car    119.999
   3    8    9   O3  Car  Car    120.001
   5    8    9  Car  Car  Car    120.001
   7    9    8  Car  Car  Car    120.001
   7    9   15  Car  Car   HC    119.998
   8    9   15  Car  Car   HC    120.002
   1   10    4   Br   C3  Car    120.001
   1   10   16   Br   C3   HC     79.997
   1   10   17   Br   C3   HC    159.996
   4   10   16  Car   C3   HC    160.002
   4   10   17  Car   C3   HC     80.004
  16   10   17   HC   C3   HC     79.999
   2   11   18   O3   C3   HC     90.004
   2   11   19   O3   C3   HC    179.974
   2   11   20   O3   C3   HC     89.996
  18   11   19   HC   C3   HC     90.000
  18   11   20   HC   C3   HC    179.974
  19   11   20   HC   C3   HC     90.000
   3   12   21   O3   C3   HC     90.000
   3   12   22   O3   C3   HC    179.974
   3   12   23   O3   C3   HC     90.000
  21   12   22   HC   C3   HC     90.000
  21   12   23   HC   C3   HC    179.974
  22   12   23   HC   C3   HC     90.000


TORSION ANGLES
  11    2    7    6      0.026
  11    2    7    9    179.974
   7    2   11   18      0.026
   7    2   11   19    179.974
   7    2   11   20    179.974
  12    3    8    5      0.026
  12    3    8    9    179.974
   8    3   12   21    179.974
   8    3   12   22    180.000
   8    3   12   23      0.026
   6    4    5    8      0.026
   6    4    5   13    179.974
  10    4    5    8    179.974
  10    4    5   13      0.026
   5    4    6    7      0.026
   5    4    6   14    179.974
  10    4    6    7    179.974
  10    4    6   14      0.026
   5    4   10    1      0.026
   5    4   10   16    179.974
   5    4   10   17    179.974
   6    4   10    1    179.974
   6    4   10   16      0.026
   6    4   10   17      0.026
   4    5    8    3    179.974
   4    5    8    9      0.026
  13    5    8    3      0.026
  13    5    8    9    179.974
   4    6    7    2    179.974
   4    6    7    9      0.026
  14    6    7    2      0.026
  14    6    7    9    179.974
   2    7    9    8    179.974
   2    7    9   15      0.026
   6    7    9    8      0.026
   6    7    9   15    179.974
   3    8    9    7    179.974
   3    8    9   15      0.026
   5    8    9    7      0.026
   5    8    9   15    179.974