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methyl 5-formyl-2-methoxy-benzoate
methyl 5-formyl-2-methoxy-benzoate ID: AN-36634
CAS:78515-16-9
Supplier:AN PharmaTech Co Ltd

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SMILES:O(c1c(cc(cc1)C=O)C(=O)OC)C	10856352
FORMULA: C10H10O4
MASS: 194.1840
EXACT MASS: 194.0579088
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7320     1.7321     0.0000 
   O   4    4.5826     4.5826     5.1962     0.0000 
   C   5    1.7321     1.7320     1.7321     3.4641     0.0000 
   C   6    1.0000     2.6458     2.0000     3.6056     1.0001     0.0000 
   C   7    2.6458     2.0000     2.6458     2.6457     1.0000     1.7321 
   C   8    3.0000     3.0000     3.4641     1.7320     1.7320     2.0000 
   C   9    1.7320     3.4641     3.0000     3.0000     1.7321     1.0000 
   C  10    2.6458     3.6055     3.6056     2.0000     2.0000     1.7321 
   C  11    2.0000     1.0000     1.0001     4.3589     1.0000     1.7321 
   C  12    4.0000     3.6055     4.3589     1.0000     2.6457     3.0000 
   C  13    1.0000     4.0000     2.6457     5.0000     2.6458     1.7320 
   C  14    3.6056     1.0000     2.0000     5.5678     2.6457     3.4641 
   H  15    3.1408     1.7732     2.8292     2.8292     1.4157     2.2901 
   H  16    1.8397     4.0130     3.3533     3.3533     2.2901     1.4158 
   H  17    3.1408     4.2100     4.2101     1.7732     2.6200     2.2901 
   H  18    4.3434     3.4849     4.4727     1.4158     2.8292     3.3533 
   H  19    1.1766     4.0478     2.5121     5.5456     2.9083     2.1114 
   H  20    1.6199     4.6200     3.2379     5.3370     3.2380     2.2900 
   H  21    1.1766     4.0477     2.9083     4.4738     2.5121     1.5200 
   H  22    4.0751     1.1766     2.5559     5.5055     2.9083     3.8121 
   H  23    4.0601     1.6200     2.3716     6.1810     3.2380     4.0131 
   H  24    3.1879     1.1766     1.4956     5.6972     2.5121     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7321     0.0000 
   C  10    1.7320     1.0000     1.0001     0.0000 
   C  11    1.7320     2.6457     2.6458     3.0000     0.0000 
   C  12    1.7320     1.0000     2.6458     1.7320     3.4641     0.0000 
   C  13    3.4641     3.6055     2.0000     3.0000     3.0000     4.5826 
   C  14    3.0000     4.0000     4.3589     4.5826     1.7320     4.5826 
   H  15    0.6200     1.4158     2.6200     2.2900     1.8396     1.8397 
   H  16    2.6200     2.2901     0.6200     1.4158     3.1408     3.1408 
   H  17    2.2901     1.4158     1.4158     0.6200     3.6200     1.8396 
   H  18    1.8397     1.4158     3.1409     2.2901     3.5192     0.6201 
   H  19    3.8121     4.0750     2.5557     3.5505     3.0634     5.0675 
   H  20    4.0130     4.0601     2.3715     3.3533     3.6200     5.0104 
   H  21    3.1995     3.1879     1.4955     2.4825     3.0634     4.1339 
   H  22    3.0634     4.0478     4.6403     4.7390     2.1114     4.5067 
   H  23    3.6200     4.6200     4.9340     5.1927     2.2901     5.1927 
   H  24    3.0634     4.0478     4.1517     4.5067     1.5200     4.7390 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5826     0.0000 
   H  15    4.0130     2.7431     0.0000 
   H  16    1.7732     4.8708     3.2400     0.0000 
   H  17    3.3533     5.1927     2.8059     1.6200     0.0000 
   H  18    5.0105     4.4187     1.7321     3.6740     2.4522     0.0000 
   H  19    0.6200     4.5067     4.3170     2.3825     3.9391     5.4575 
   H  20    0.6200     5.1927     4.5801     2.0000     3.6200     5.4752 
   H  21    0.6200     4.7390     3.7869     1.1752     2.7824     4.6037 
   H  22    5.0675     0.6200     2.6913     5.1887     5.3313     4.2625 
   H  23    5.0104     0.6200     3.3533     5.4271     5.8050     5.0104 
   H  24    4.1339     0.6200     2.9282     4.6147     5.1259     4.6528 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2399     0.8768     0.0000 
   H  22    5.0374     5.6842     5.1724     0.0000 
   H  23    4.8733     5.6083     5.2181     0.8768     0.0000 
   H  24    4.0019     4.7315     4.3510     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   O   1   -0.4942873896
   O   2   -0.4643678915
   O   3   -0.2448376417
   O   4   -0.2956996992
   C   5    0.1011209011
   C   6    0.1340893735
   C   7   -0.0339935822
   C   8    0.0151821220
   C   9   -0.0184800982
   C  10   -0.0480436038
   C  11    0.3425073900
   C  12    0.1502221620
   C  13    0.0788182314
   C  14    0.0819961076
   H  15    0.0633652674
   H  16    0.0654412452
   H  17    0.0625541625
   H  18    0.1081381497
   H  19    0.0659935259
   H  20    0.0659935259
   H  21    0.0659935259
   H  22    0.0660980720
   H  23    0.0660980720
   H  24    0.0660980720


BOND ANGLES
   6    1   13  Car   O3   C3    119.999
  11    2   14   C2   O3   C3    120.001
   6    5    7  Car  Car  Car    120.001
   6    5   11  Car  Car   C2    119.998
   7    5   11  Car  Car   C2    120.001
   1    6    5   O3  Car  Car    120.001
   1    6    9   O3  Car  Car    120.001
   5    6    9  Car  Car  Car    119.998
   5    7    8  Car  Car  Car    120.001
   5    7   15  Car  Car   HC    119.998
   8    7   15  Car  Car   HC    120.002
   7    8   10  Car  Car  Car    120.001
   7    8   12  Car  Car   C2    120.001
  10    8   12  Car  Car   C2    119.999
   6    9   10  Car  Car  Car    119.998
   6    9   16  Car  Car   HC    120.002
  10    9   16  Car  Car   HC    120.000
   8   10    9  Car  Car  Car    120.001
   8   10   17  Car  Car   HC    120.001
   9   10   17  Car  Car   HC    119.998
   2   11    3   O3   C2   O2    120.001
   2   11    5   O3   C2  Car    120.001
   3   11    5   O2   C2  Car    119.998
   4   12    8   O2   C2  Car    120.001
   4   12   18   O2   C2   HC    119.997
   8   12   18  Car   C2   HC    120.002
   1   13   19   O3   C3   HC     90.001
   1   13   20   O3   C3   HC    179.974
   1   13   21   O3   C3   HC     89.999
  19   13   20   HC   C3   HC     90.000
  19   13   21   HC   C3   HC    179.974
  20   13   21   HC   C3   HC     90.000
   2   14   22   O3   C3   HC     90.000
   2   14   23   O3   C3   HC    179.974
   2   14   24   O3   C3   HC     90.000
  22   14   23   HC   C3   HC     90.000
  22   14   24   HC   C3   HC    179.974
  23   14   24   HC   C3   HC     90.000


TORSION ANGLES
  13    1    6    5    179.974
  13    1    6    9      0.026
   6    1   13   19    179.974
   6    1   13   20      0.026
   6    1   13   21      0.026
  14    2   11    3      0.026
  14    2   11    5    179.974
  11    2   14   22    179.974
  11    2   14   23    180.000
  11    2   14   24      0.026
   7    5    6    1    179.974
   7    5    6    9      0.026
  11    5    6    1      0.026
  11    5    6    9    179.974
   6    5    7    8      0.026
   6    5    7   15    179.974
  11    5    7    8    179.974
  11    5    7   15      0.026
   6    5   11    2    179.974
   6    5   11    3      0.026
   7    5   11    2      0.026
   7    5   11    3    179.974
   1    6    9   10    179.974
   1    6    9   16      0.026
   5    6    9   10      0.026
   5    6    9   16    179.974
   5    7    8   10      0.026
   5    7    8   12    179.974
  15    7    8   10    179.974
  15    7    8   12      0.026
   7    8   10    9      0.026
   7    8   10   17    179.974
  12    8   10    9    179.974
  12    8   10   17      0.026
   7    8   12    4    179.974
   7    8   12   18      0.026
  10    8   12    4      0.026
  10    8   12   18    179.974
   6    9   10    8      0.026
   6    9   10   17    179.974
  16    9   10    8    179.974
  16    9   10   17      0.026