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5-chloro-2,3-dimethoxy-benzaldehyde
5-chloro-2,3-dimethoxy-benzaldehyde ID: AN-35621
CAS:86232-28-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(OC)c(OC)c(c1)C=O	4172275
FORMULA: C9H9ClO3
MASS: 200.6190
EXACT MASS: 200.0240218
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    3.4641     2.0000     0.0000 
   O   4    3.6056     3.0000     4.3589     0.0000 
   C   5    3.0000     1.0000     1.7320     2.6458     0.0000 
   C   6    2.6457     1.7320     1.0000     3.4641     1.0000     0.0000 
   C   7    2.6458     1.7321     2.6458     1.7320     1.0001     1.7321 
   C   8    1.7320     2.6457     1.7320     3.6055     1.7320     1.0000 
   C   9    1.7321     2.6458     3.0000     2.0000     1.7321     2.0000 
   C  10    1.0000     3.0000     2.6457     3.0000     2.0000     1.7320 
   C  11    3.4641     2.0000     3.4641     1.0000     1.7321     2.6458 
   C  12    4.5826     1.0000     1.7320     4.0000     1.7320     2.0000 
   C  13    3.6056     3.0000     1.0001     5.1962     2.6458     1.7321 
   H  14    1.8396     3.1407     1.8397     4.2100     2.2900     1.4158 
   H  15    1.8397     3.1408     3.6200     1.7732     2.2901     2.6200 
   H  16    4.0131     1.7733     3.5191     1.4158     1.8397     2.8292 
   H  17    4.1339     1.1766     1.1121     4.0478     1.5200     1.4956 
   H  18    5.0104     1.6199     1.8397     4.6200     2.2900     2.3716 
   H  19    5.0675     1.1766     2.3520     4.0477     2.1114     2.5558 
   H  20    3.0148     3.0634     1.1766     4.9156     2.5121     1.5201 
   H  21    3.8242     3.6200     1.6200     5.7415     3.2380     2.2901 
   H  22    4.2047     3.0634     1.1767     5.5323     2.9083     2.1115 

              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     1.0000     1.0001     0.0000 
   C  11    1.0000     3.0000     1.7320     2.6458     0.0000 
   C  12    2.6458     3.0000     3.4641     3.6055     3.0000     0.0000 
   C  13    3.4642     2.0000     3.6056     3.0000     4.3590     2.6458 
   H  14    2.6200     0.6200     2.2901     1.4157     3.6200     3.3533 
   H  15    1.4158     2.2901     0.6200     1.4158     1.8397     4.0130 
   H  16    1.4158     3.3533     2.2901     3.1408     0.6200     2.7431 
   H  17    2.5121     2.4825     3.1995     3.1879     3.0634     0.6200 
   H  18    3.2380     3.3533     4.0130     4.0601     3.6200     0.6200 
   H  19    2.9083     3.5505     3.8121     4.0750     3.0634     0.6200 
   H  20    3.1996     1.4956     3.1880     2.4825     4.1518     2.9083 
   H  21    4.0131     2.3716     4.0602     3.3533     4.9340     3.2380 
   H  22    3.8122     2.5558     4.0751     3.5505     4.6403     2.5121 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    1.7733     0.0000 
   H  15    4.2101     2.8059     0.0000 
   H  16    4.4727     3.9665     2.4522     0.0000 
   H  17    2.0404     2.7824     3.7870     2.9283     0.0000 
   H  18    2.6009     3.6200     4.5801     3.3533     0.8768     0.0000 
   H  19    3.2567     3.9390     4.3170     2.6913     1.2399     0.8768 
   H  20    0.6200     1.1753     3.7712     4.3483     2.2884     2.9813 
   H  21    0.6200     2.0000     4.6469     5.0728     2.6423     3.1408 
   H  22    0.6200     2.3826     4.6901     4.6767     1.9642     2.3258 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    3.5282     0.0000 
   H  21    3.8414     0.8768     0.0000 
   H  22    3.0875     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0833999194
   O   2   -0.4907544449
   O   3   -0.4913843628
   O   4   -0.2955737372
   C   5    0.1717271611
   C   6    0.1635601267
   C   7    0.0607972583
   C   8    0.0020684553
   C   9   -0.0294160118
   C  10    0.0453204611
   C  11    0.1538650862
   C  12    0.0789920524
   C  13    0.0789633868
   H  14    0.0669866330
   H  15    0.0640111907
   H  16    0.1082628548
   H  17    0.0659958170
   H  18    0.0659958170
   H  19    0.0659958170
   H  20    0.0659954530
   H  21    0.0659954530
   H  22    0.0659954530


BOND ANGLES
   5    2   12  Car   O3   C3    120.001
   6    3   13  Car   O3   C3    120.001
   2    5    6   O3  Car  Car    120.001
   2    5    7   O3  Car  Car    119.998
   6    5    7  Car  Car  Car    120.001
   3    6    5   O3  Car  Car    119.999
   3    6    8   O3  Car  Car    120.001
   5    6    8  Car  Car  Car    120.001
   5    7    9  Car  Car  Car    119.998
   5    7   11  Car  Car   C2    120.001
   9    7   11  Car  Car   C2    120.001
   6    8   10  Car  Car  Car    120.001
   6    8   14  Car  Car   HC    120.002
  10    8   14  Car  Car   HC    119.998
   7    9   10  Car  Car  Car    119.998
   7    9   15  Car  Car   HC    120.002
  10    9   15  Car  Car   HC    120.000
   1   10    8   Cl  Car  Car    120.001
   1   10    9   Cl  Car  Car    119.998
   8   10    9  Car  Car  Car    120.001
   4   11    7   O2   C2  Car    119.999
   4   11   16   O2   C2   HC    120.001
   7   11   16  Car   C2   HC    120.001
   2   12   17   O3   C3   HC     90.001
   2   12   18   O3   C3   HC    179.974
   2   12   19   O3   C3   HC     89.999
  17   12   18   HC   C3   HC     90.000
  17   12   19   HC   C3   HC    179.974
  18   12   19   HC   C3   HC     90.000
   3   13   20   O3   C3   HC     89.996
   3   13   21   O3   C3   HC    179.974
   3   13   22   O3   C3   HC     90.004
  20   13   21   HC   C3   HC     90.000
  20   13   22   HC   C3   HC    179.974
  21   13   22   HC   C3   HC     90.000


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