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5-Bromo-2-methoxypyridine-3-carbaldehyde
5-Bromo-2-methoxypyridine-3-carbaldehyde ID: API-29008
CAS:103058-87-3
Supplier:APIchem

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SMILES:Brc1cc(c(OC)nc1)C=O	ChemMol.com
FORMULA: C7H6BrNO2
MASS: 216.0320
EXACT MASS: 214.9581904
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    3.6055     3.0000     0.0000 
   N   4    2.6458     1.7320     3.4641     0.0000 
   C   5    2.6457     1.7321     1.7320     1.7321     0.0000 
   C   6    3.0000     1.0000     2.6458     1.0000     1.0001     0.0000 
   C   7    1.7320     2.6458     2.0000     2.0000     1.0000     1.7321 
   C   8    1.0000     3.0000     3.0000     1.7321     1.7320     2.0000 
   C   9    1.7320     2.6458     3.6055     1.0001     2.0000     1.7321 
   C  10    3.4641     2.0000     1.0000     2.6458     1.0000     1.7321 
   C  11    4.5826     1.0000     4.0000     2.0000     2.6458     1.7320 
   H  12    1.8397     3.1408     1.7732     2.6200     1.4157     2.2901 
   H  13    1.8396     3.1408     4.2100     1.4158     2.6200     2.2901 
   H  14    4.0130     1.7732     1.4158     2.8292     1.4158     1.8397 
   H  15    5.0675     1.1766     4.0478     2.5557     2.9083     2.1114 
   H  16    5.0104     1.6199     4.6200     2.3715     3.2380     2.2900 
   H  17    4.1339     1.1766     4.0477     1.4955     2.5121     1.5200 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.7320     2.6457     3.0000     0.0000 
   C  11    3.4641     3.6055     3.0000     3.0000     0.0000 
   H  12    0.6200     1.4158     2.2900     1.8396     4.0130     0.0000 
   H  13    2.2901     1.4158     0.6200     3.6200     3.3533     2.8059 
   H  14    2.2901     3.1408     3.3533     0.6201     2.7430     2.4522 
   H  15    3.8121     4.0750     3.5505     3.0634     0.6200     4.3170 
   H  16    4.0130     4.0601     3.3533     3.6200     0.6200     4.5801 
   H  17    3.1995     3.1879     2.4825     3.0634     0.6200     3.7869 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    3.9665     0.0000 
   H  15    3.9391     2.6913     0.0000 
   H  16    3.6200     3.3532     0.8768     0.0000 
   H  17    2.7824     2.9282     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0487068649
   O   2   -0.4791865132
   O   3   -0.2955202180
   N   4   -0.2196430258
   C   5    0.0766570727
   C   6    0.2249808598
   C   7   -0.0309553577
   C   8    0.0368478707
   C   9    0.0453706453
   C  10    0.1553284644
   C  11    0.0804282609
   H  12    0.0637547259
   H  13    0.0841891620
   H  14    0.1083158529
   H  15    0.0660463550
   H  16    0.0660463550
   H  17    0.0660463550


BOND ANGLES
   6    2   11  Car   O3   C3    119.999
   6    4    9  Car  Nar  Car    119.998
   6    5    7  Car  Car  Car    120.001
   6    5   10  Car  Car   C2    119.998
   7    5   10  Car  Car   C2    120.001
   2    6    4   O3  Car  Nar    120.001
   2    6    5   O3  Car  Car    120.001
   4    6    5  Nar  Car  Car    119.998
   5    7    8  Car  Car  Car    120.001
   5    7   12  Car  Car   HC    119.998
   8    7   12  Car  Car   HC    120.002
   1    8    7   Br  Car  Car    120.001
   1    8    9   Br  Car  Car    119.999
   7    8    9  Car  Car  Car    120.001
   4    9    8  Nar  Car  Car    120.001
   4    9   13  Nar  Car   HC    119.998
   8    9   13  Car  Car   HC    120.001
   3   10    5   O2   C2  Car    120.001
   3   10   14   O2   C2   HC    120.002
   5   10   14  Car   C2   HC    119.997
   2   11   15   O3   C3   HC     90.001
   2   11   16   O3   C3   HC    179.974
   2   11   17   O3   C3   HC     89.999
  15   11   16   HC   C3   HC     90.000
  15   11   17   HC   C3   HC    179.974
  16   11   17   HC   C3   HC     90.000


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